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1 - The structural properties of boron and nitrogen adsorption on benzene molecule: a density functional study
Samaneh S. Hoseini Edris FaizabadiAbstractThe structural properties of boron and nitrogen atoms added on benzene (Bz) molecule are studied using density functional theory within Gaussian 03 program package. The adsorption energy, HOMO–LUMO energy gap (ΔH–L) and also the optimized bond lengths (C–C and C أکثرAbstractThe structural properties of boron and nitrogen atoms added on benzene (Bz) molecule are studied using density functional theory within Gaussian 03 program package. The adsorption energy, HOMO–LUMO energy gap (ΔH–L) and also the optimized bond lengths (C–C and C–H bond lengths) of the structures are evaluated. In this work, three adsorption sites for both boron and nitrogen were selected, hollow site (H), middle site (M) and top site (T), as their initial positions. It is found that for boron adsorption on Bz molecule, the relaxed middle site configuration has the most stable geometry, while in NBz, we obtained similar positions after optimization process. We have also illustrated that the relaxed NBz positions are in higher stability than the relaxed BBz positions. As a consequence, it is found that the stability of an isolated benzene molecule increases by adding boron or nitrogen on top of it. تفاصيل المقالة -
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2 - The Interaction between Dopamine and Carbon Nanotube: A DFT and NBO Approach
M. HesabiThe Density Functional Theory (DFT) and the Natural Bond Orbital (NBO) calculations basedmethod B3LYP/6-31G were carried out to study the interaction of Dopamine with carbon nanotube.The nanotube used in this study, includes 60 C atoms (6, 6) type. Relative and formatio أکثرThe Density Functional Theory (DFT) and the Natural Bond Orbital (NBO) calculations basedmethod B3LYP/6-31G were carried out to study the interaction of Dopamine with carbon nanotube.The nanotube used in this study, includes 60 C atoms (6, 6) type. Relative and formation energies ofcompounds, Muliken charges, occupancy, the highest occupied molecular orbital (HOMO) and thelowest unoccupied molecular orbital (LUMO), the HOMO-LUMO band gap and the electronicchemical potential (μ) were calculated. The NBO analysis showed there is a hyperconjugativeinteraction between Oxygen and Nitrogen lone — pair electrons of dopamine and a' or I orbitals ofcarbon atom of nanotube. Results indicated that the composite between nanotubes and the Ncentereddopamine is more stable than 01 - centered dopamine and both of them are stable than thesingle agent. تفاصيل المقالة -
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3 - A Theoretical Study on Interaction between Nitrobenzene and Carbon Nanotube (A DFT approach)
N. Malmir B. Naderi F. NaderiThe Density Functional Theory (DFT) and the Natural Bond Orbital (NBO) calculations basedmethod B3LYP/6-31G* were carried out to study the interaction of carbon nanotube (8,0) withnitrobenzene in two situations perpendicular and parallel. Formation energies of compounds أکثرThe Density Functional Theory (DFT) and the Natural Bond Orbital (NBO) calculations basedmethod B3LYP/6-31G* were carried out to study the interaction of carbon nanotube (8,0) withnitrobenzene in two situations perpendicular and parallel. Formation energies of compounds,charges, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular'orbital (LUMO) and the HOMO-LUMO band gap were calculated. The parallel direction is morestable than the perpendicular direction. The lower HOMO-LUMO gaps confirm this stability. تفاصيل المقالة -
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4 - Theoretical Study of electronic Structure of [CoF6]3" Complex embedded in Nano-Ring
Mehrnoosh Khaleghian Majid MonajjemiDensity functional theory calculations (DFT), as well as hybrid methods (B3LYP) for Bi8N18-[CoF6]3- complexhave been carried out to study the non-bonded interaction. The geometry of the 1313N18 has been optimized atB3LYP method with EPR-II basis set and geometry of the أکثرDensity functional theory calculations (DFT), as well as hybrid methods (B3LYP) for Bi8N18-[CoF6]3- complexhave been carried out to study the non-bonded interaction. The geometry of the 1313N18 has been optimized atB3LYP method with EPR-II basis set and geometry of the [CoF6]3 have been optimized at B3LYP method withDe12-TZVP basis set and Stuttgart RSC 1997 Effective Core Potential. The electromagnetic interactions of the[CoF6]3- molecule embedded in the B13N18 nano ring have been investigated at B3LYP and total atomic charges,spin densities, dipole moment and isotropic Fermi coupling constants parameters in different loops and bonds ofthe B15N18-[CoF613- system have been calculated. Also NBO analysis such as electronic delocalization betweendonor and acceptor bonds has been studied by DFT method. Then we have been investigated the lowestunoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO) for the lowestenergy have been derived to estimate the structural stability of the Bi8N18-[CoF6]3- system. The Gaussianquantum chemistry package is used for all calculations. تفاصيل المقالة -
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5 - DFT Study and Comparison between B6C4Si and C16 Clusters as a Vitamin C Carrier
T. Ardalan M. Monajjemi H. Aghaie P. ArdalanIn this study the chemical properties of B6C4Si and C16 Clusters connected vitamin C have been investigated using density functional theory (DFT). NMR parameters and HOMO- LUMO Gap energy are calculated by using density functional method (B3LYP) with 6-311G* basis set. أکثرIn this study the chemical properties of B6C4Si and C16 Clusters connected vitamin C have been investigated using density functional theory (DFT). NMR parameters and HOMO- LUMO Gap energy are calculated by using density functional method (B3LYP) with 6-311G* basis set. Calculations show that HOMO- LUMO Gap energy of vitamin C decreases after connecting to B6C4Si or C16 cluster decreasing of HOMO- LUMO Gap energy, causes that vitamin C can act better as an electron donor and antioxidant. The NMR results show that vitamin C connects stronger to B6C4Si cluster in negative charges than positive charge. Thus by creating a negative field, vitamin C can be connected to the B6C4Si cluster and delivered easily by a positive filed. But for C16 cluster, the NMR results are quite different. تفاصيل المقالة -
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6 - Theoretical study of 2,3,7,8-tetrachlorodibenzo-para-dioxine removal by boron nitride-nanotube (BNNT): QSAR, IR-DFT
L. MahdavianThe study examined corrosion inhibition of corrosion inhibition of 5-methyl-2H-imidazol-4-carboxaldehyde and 1H-Indole-3-carboxaldehyde on mild steel in acidic medium using weight loss and Density Functional Theory (DFT) methods. DFT calculations were carried out at B3L أکثرThe study examined corrosion inhibition of corrosion inhibition of 5-methyl-2H-imidazol-4-carboxaldehyde and 1H-Indole-3-carboxaldehyde on mild steel in acidic medium using weight loss and Density Functional Theory (DFT) methods. DFT calculations were carried out at B3LYP/6-31+G** level of theory in aqueous medium on the molecular structures to describe electronic parameters. The values of thermodynamic parameters such as free energy of adsorption (ΔGºads), adsorption equilibrium constant (Kads), adsorption entropy (ΔSºads), adsorption enthalpy (ΔHºads) and activation energy (Ea) were calculated, analyzed and discussed. The adsorption process on mild steel surface showed that 4-methylimidazol-5-carboxaldehyde and Indole-3-carboxaldehyde obeyed Freundlich and Temkin adsorption isotherms respectively. Also, the molecular parameters associated with inhibition efficiency such as EHOMO, ELUMO, band gap energy (ELUMO- EHOMO), softness (S), electron affinity (EA) and number of electrons transfer were calculated. The higher inhibitory property of 5-methyl-2H-imidazol-4-carboxaldehyde was attributed to the presence of higher number of protonation sites as a result of higher number of nitrogen atoms, increase in number of plane protonated species and higher net charges on the ring atoms. تفاصيل المقالة -
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7 - Synthesis, Identification and Calculation of Complex Crystallographic Structure of Cobalt (II) with theLigand Heterocyclic Derived from Pyridine
Mohammad Mahdi Akbarzadeh Khirollah Mehrani Shahriar Ghammamy Vahideh Hadigheh RezvanA novel Pyridine-2,6-dicarboxylic acid mixed ligands complex of formula [Co(NO3)2].6H2O has been obtained by the reaction of Pyridine-2,6-dicarboxylic acid with cobalt nitrate and 1,10-phenanthroline on heating in water. The structures of [Co(pydc)(Phen)(H2O)](pydcH2).4 أکثرA novel Pyridine-2,6-dicarboxylic acid mixed ligands complex of formula [Co(NO3)2].6H2O has been obtained by the reaction of Pyridine-2,6-dicarboxylic acid with cobalt nitrate and 1,10-phenanthroline on heating in water. The structures of [Co(pydc)(Phen)(H2O)](pydcH2).4H2O receptors, and their complexes were optimized using DFT method at the B3LYP/3-21G** level. The highest occupied molecular orbital (EHOMO) and the lowest unoccupied molecular orbital (ELUMO) energies have been derived at the same level of theory. All the calculations were performed using the GAUSSIAN 03 program. The optimized geometries and frequencies of the stationary point are calculated at the B3LYPlevel of theory. The large HOMO-LUMO energy gap, both in neutral and anionic form, further provide evidence of their stability.Complex structure of the protein withamino acid groups is shown. All chemicals purchased were of reagent grade or better and were used without further purification. تفاصيل المقالة -
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8 - IR spectroscopic study and DFT calculations on dibenzyltin dichloride
Leile Rahimi Ahar Moayad Hossaini Sadr Karim Zare Samad Motameni TabatabeiBenzyl chloride and tin powder were used to prepare dibenzyltin dichloride according to a literatureprocedure. In this study, IR spectroscopy, HOMO-LUMO energy gap, NBO analysis, polarizability,some geometrical parameters, natural charge and electrical potential of atom أکثرBenzyl chloride and tin powder were used to prepare dibenzyltin dichloride according to a literatureprocedure. In this study, IR spectroscopy, HOMO-LUMO energy gap, NBO analysis, polarizability,some geometrical parameters, natural charge and electrical potential of atoms, global hardness,electronic chemical potential, global electrophilicity index, and molar volume of dibenzyltindichloride were calculated. DFT calculations were performed at the B3LYP and B3PW91 methodswith LanL2DZ basis set on the title compound. The title compound presents a total dipole moment of4.2996 and 4.3235 Debye at the B3LYP and B3PW91 methods, respectively. Moreover, the HOMOLUMO energy gap of 0.16988 and 0.17155 a.u. were obtained for the title compound using B3LYPand B3PW91 methods, respectively. The infrared spectrum of (C6H5CH2)2SnCl2 was studied andanalyzed. A good correlation was found between calculated and experimental data. Characteristicvibrational bands of the dibenzyltin dichloride associated with the Sn-C and Sn-Cl stretchingvibrations were also identified. تفاصيل المقالة -
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9 - A Study on the Electronic and Structural Properties of C12X8 (X = C, B) and Their Interaction with Glycine with Potentially Drug Delivery Vessels
F. Naderi H. Hajizadeh H. Masoomi A. R. SalehiIn this paper, the structural properties of C20 and C12B8 fullerene interacting with glycine based onthree active sites of glycine and one C atom or one B atom in C12B8 were analyzed through thedensity functional theory. It was found out that the binding of glycine to C أکثرIn this paper, the structural properties of C20 and C12B8 fullerene interacting with glycine based onthree active sites of glycine and one C atom or one B atom in C12B8 were analyzed through thedensity functional theory. It was found out that the binding of glycine to C12B8 generated a complex.Our results were extremely relevant in order to identify the potential applications of functionalizedC12B8 as drug delivery systems. Glycine prefered to interact with the C12B8 cage via its carbonyloxygen (B=O) active site. B atoms were relatively favored in energy over the C atoms in the C12B8 glycine while the stable ordering of three active sites on glycine molecule was =O site> O site> Nsite. تفاصيل المقالة -
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10 - The influence of Tyrozine on energetic property in Graphene Oxide: A DFT studies
Roya Ahmadi Reza SoleymaniUsing the Computational methods, the interaction effect of Tyrosine Amino acid on Graphene wasinvestigated. For this purpose, the Density Functional Theory (DFT) in the ground state of 6-31Gwas used, and the interaction effects of Tyrosine on Graphene was investigated t أکثرUsing the Computational methods, the interaction effect of Tyrosine Amino acid on Graphene wasinvestigated. For this purpose, the Density Functional Theory (DFT) in the ground state of 6-31Gwas used, and the interaction effects of Tyrosine on Graphene was investigated through attachmentto three different base positions. Different parameters such as energy levels, the amount ofChemical Shift in different atoms, the amount of HOMO/LUMO was determined and relatedparameters like Electrophilicity scale, chemical hardness, Chemical potential, and the maximumamount of electronic charge transferred. The Graphene oxide has the capability to act as adrugnano carrier and also as a mixture with special electrical properties. The results of thisinvestigation also show that the attachment of Tyrosine Amino acid, as an organic compound, tothe chemical structure of Graphene can change these capabilities to a great extent and also increasethe role that this mixture already plays in medical, Pharmaceutical, and electronic industries. تفاصيل المقالة -
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11 - Theoretical thermodynamic study of CO and O2 Adsorption on Au14 Nano Cluster
Somayyeh Ghasemlou H. AghaieThe Density of State and the Natural Bond Orbital calculations were carried out to study theoxidation of CO on Au14 nano cluster through two different mechanisms and determining the bestmechanism for the reaction. Chemisorption of O2 and CO on the nano cluster led to ch أکثرThe Density of State and the Natural Bond Orbital calculations were carried out to study theoxidation of CO on Au14 nano cluster through two different mechanisms and determining the bestmechanism for the reaction. Chemisorption of O2 and CO on the nano cluster led to change in energy,density of state and its thermodynamic properties. We calculated the energy band gap between thehighest occupied molecular orbital and the lowest unoccupied molecular orbital and its role in theadsorption phenomenon. تفاصيل المقالة -
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12 - Investigation of nuclear magnetic resonance (NMR) and Binding Energies Clonidine Drug-Carbon Nano Tube: A Theoretical Study
Z. YousefianIn this work, we have studied binding of Clonidine drug (C9H9Cl2N3) with zigzag single walled carbonnanotubes (SWCNT) (5, 0) by theoretical methods of theory using Gaussian 09 software package.Binding energies, NMR parameters and HOMO- LUMO Gap energy were calculated. R أکثرIn this work, we have studied binding of Clonidine drug (C9H9Cl2N3) with zigzag single walled carbonnanotubes (SWCNT) (5, 0) by theoretical methods of theory using Gaussian 09 software package.Binding energies, NMR parameters and HOMO- LUMO Gap energy were calculated. Results frombinding energies indicate that it is possible thermodynamically to bind Clonidine drug to SWCNT.The calculated NMR parameters exhibit that Cl57 and H83 atoms have the highest and smallestanisotropic magnetic shielding (aniso) constants. The plots of iso, aniso and @ indicatedall shieldingvalues but , show more negative shielding values at the HFin B-C1G* basis set.The values of HOMO, LUMO and HOMOLUMO Gap energies are calculation for Clonidine drugand Clonidine drug to SWCNT using HF method and 6-31G* basis set. From HOMOLUMO Gapcalculation, it can be seen that HOMO- LUMO Gap energy of decrease in the order: Clonidine>Clonidine-SWCNT and by decreasing of HOMO- LUMO Gap energy, would be more stablecompound. So, Clonidine beside SWCNT can act better as an electron donor and probably all of itsbiochemical and molecular functions can be accounted for by this function. تفاصيل المقالة -
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13 - FT-IR and NMR Spectroscopic Investigation and Hybrid Computational DFT/HF Analysis on the Molecular Structure of NSPD
Mohammad Mahdi Akbarzadeh Khirollah Mehrani Shahriar Ghammamy Vahideh Hadigheh RezvanCompound (N,N-bis (salicylidene) 1,2-diaminophenylene) was prepared by condensation of ethanolsolution of 2-Hydroxybanzaldehyde and 1,2-diaminophenylene. The compound was characterized by1H NMR, infrared spectroscopy (FT-IR) data and analytical data. The geometrical par أکثرCompound (N,N-bis (salicylidene) 1,2-diaminophenylene) was prepared by condensation of ethanolsolution of 2-Hydroxybanzaldehyde and 1,2-diaminophenylene. The compound was characterized by1H NMR, infrared spectroscopy (FT-IR) data and analytical data. The geometrical parameters andenergies have been obtained from Density Functional Theory (DFT) B3LYP method and Hartree-Fock (HF) method with 3-21G* (6D, 7F) basis sets calculations. In the first instance, the full geometryoptimization of the studied molecule was performed at the gradient corrected density functional levelof theory using the hybrid B3LYP method based on Becke’s three parameters functional of DFT andGauge Including Atomic Orbital (GIAO). HF/3-21G* (6D, 7F) calculations on B3LYP geometrieswere done for all the reactants and HOMO-LUMO energy gaps. The force fields calculated with theB3LYP functional yield infrared spectra in very good agreement with the experiment. All of thesecalculations were performed using Gaussian 03 program. تفاصيل المقالة -
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14 - Investigations on Optoelectronic Properties of New low Gap Compounds Based on Pyrrole as Solar Cells Materials
O. Ninis S.M. Bouzzine H. Toufik F. Lamchouri M. Abarkan M. Hamidi M. BouachrineIn this paper theoretical study by using DFT method on three conjugated compound based on 2-styryl-5-phenylazo-pyrrole is reported. These dyes contain one carboxy, two carboxy and one sulfonic acid anchoring groups, the aim is to investigate their effects on the electro أکثرIn this paper theoretical study by using DFT method on three conjugated compound based on 2-styryl-5-phenylazo-pyrrole is reported. These dyes contain one carboxy, two carboxy and one sulfonic acid anchoring groups, the aim is to investigate their effects on the electronic structure. The theoretical knowledge of the HOMO and LUMO energy levels of the components is cannot be ignored in investigating suitable materials for organic solar cells so the HOMO, LUMO and gap energies of the studied compound have been calculated and reported. These properties suggest these materials as good candidates for organic solar cells. تفاصيل المقالة -
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15 - Investigations of New Low Gap Conjugated Compounds Based on Thiophene-Phenylene as Solar Cells Materials
Mansour Amine Amina Amine Mohammed Hamidi Si Mohammed Bouzzine Mohammed BouachrineThe research in new organic π-conjugated molecules with specific properties has become one of the most interesting topics in fields of materials chemistry. These materials are promising for optoelectronic device technology such as solar cells. On the other hand, the أکثرThe research in new organic π-conjugated molecules with specific properties has become one of the most interesting topics in fields of materials chemistry. These materials are promising for optoelectronic device technology such as solar cells. On the other hand, the use of low band gap materials is a viable method for better harvesting of the solar spectrum and increasing its efficiency. The control of this parameter of these materials is research issue of ongoing interest. In this work, quantum chemical investigation has been performed to explore the optical and electronic properties of a series of different compounds based on thiophenephenylene. Different electron side groups were introduced to investigate their effects on the electronic structure. The theoretical knowledge of the HOMO and LUMO energy levels of the components is basic in studying organic solar cells so the HOMO, LUMO and Gap energy of the studied compounds have been calculated and reported. These properties suggest these materials as a good candidate for organic solar cells. تفاصيل المقالة -
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16 - Theoretical study of HCX (NH2) (X= O, S, and Se) analogs in the gas phase: Electronic Structure, Natural Bond Orbital (NBO) & Natural Resonance Theory (NRT)
golrokh Mahmoudzadeh ghazal kouchakzadehThis paper presents a comparative study was carried out on the physical-chemistry properties based on the ab initio calculations in the HCX (NH2) analogues with 6-311++G (d, p) basis set in gas phase. Natural Bond Orbital (NBO) analysis of these molecules was carried ou أکثرThis paper presents a comparative study was carried out on the physical-chemistry properties based on the ab initio calculations in the HCX (NH2) analogues with 6-311++G (d, p) basis set in gas phase. Natural Bond Orbital (NBO) analysis of these molecules was carried out in order to understand the electronic structures and hybridization of the atoms at the same level of theory. The hyper conjugative interactions and charge delocalization acquired from NBO analysis were used to investigate the stability of compounds. Also, the Natural bond orbital analysis was used to explain the charge transfer or delocalization of charge due to the intramolecular interactions that directly dictates the distribution of electron density. The results showed the stabilization energies related to LpN → σ * C-X (X=O, S, Se) delocalization increase from X=O to X=Se that is in accordance with rise C‒X bond length in the order C‒Se > C‒S > C‒O. Also, the order of stabilization energies related to LpX → σ * N-C (X=O, S, Se) delocalization represented nucleophilisity property of selenium compounds is higher than sulfur compounds. The values of atomic charge confirmed these results. In this work, resonance weights derived from the Natural Resonance Theory (NRT), are also used to calculate “natural bond order,” تفاصيل المقالة -
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17 - Electronic Structure Investigation of Octahedral Complex and Nano ring by NBO Analysis: An EPR Study
M. Khaleghian F. Azarakhshi G.R. GhshamiTo calculation non-bonded interaction of the [CoCl6]3- complex embedded in nano ring, we focus on the single wall boron-nitride B18N18 nano ring. Thus, the geometry of B18N18 nano ring has been optimized by B3LYP method with EPR-II (Electron paramagnetic resonance) basi أکثرTo calculation non-bonded interaction of the [CoCl6]3- complex embedded in nano ring, we focus on the single wall boron-nitride B18N18 nano ring. Thus, the geometry of B18N18 nano ring has been optimized by B3LYP method with EPR-II (Electron paramagnetic resonance) basis set and geometry of the [CoCl6]3- complex has been optimized at B3LYP method with Aldrich’s VTZ basis set and Stuttgart RSC 1997 Effective Core Potential. Also NBO (Natural Bond Orbital) analysis such as LUMO (lowest unoccupied molecular orbital) and the HOMO (highest occupied molecular orbital) for the lowest energy have been derived to estimate the structural stability and band gaps, Natural atomic orbitals, Fermi energy, absorption energy of the B18N18-[CoCl6]3- nano system can be distinguished based on these NBO data. Total atomic charges, Total atomic spin densities, Isotropic Fermi Contact Coupling and geometrical quantities of different loops of B18N18 nano ring inclusive [CoCl6]3- embedded in the nano ring at the level of B3LYP theory and EPR-II basis set for B, N, Cl atoms and Aldrich’s VTZ basis set and Stuttgart RSC 1997 Effective Core Potential for Co (III) have been calculated by Gaussian quantum chemistry package. تفاصيل المقالة -
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18 - مطالعات نظریه تابعی دانسیته بازهای پورینی آدنین و گوانین
لیلی رحیمی اهر زهرا جوانشیردر این تحقیق، گاف انرژی HOMO-LUMO، قطبشپذیری، پارامترهای ساختاری، جرم مولکولی، سختی، نرمی، بار الکتریکی و پتانسیل الکتریکی اتمها در فاز گازی بازهای پورینی آدنین و گوانین محاسبه شد. محاسبات با استفاده از نظریه تابعی دانسیته با روش B3LYP و با مجموعه پایه 6-311G بر روی ت أکثردر این تحقیق، گاف انرژی HOMO-LUMO، قطبشپذیری، پارامترهای ساختاری، جرم مولکولی، سختی، نرمی، بار الکتریکی و پتانسیل الکتریکی اتمها در فاز گازی بازهای پورینی آدنین و گوانین محاسبه شد. محاسبات با استفاده از نظریه تابعی دانسیته با روش B3LYP و با مجموعه پایه 6-311G بر روی ترکیبات انجام شد. در فاز گازی، قطبش پذیری 80.49572 و 86.061264 a.u و شکاف انرژی HOMO- LUMO 5.356154 و 5.44758 ev با روش B3LYP و با مجموعه پایه 311G-6 به ترتیب برای ترکیبات آدنین و گوانین به دست آمد. مطابق محاسبات انجام شده در فاز گازی، گاف انرژی HOMO-LUMO، سختی، ممان دوقطبی و قطبشپذیری گوانین و نرمی آدنین بیشترین مقدار را دارد. با توجه به مقادیر HOMO در واکنش با الکتروفیلها گوانین و با توجه به مقادیر LUMO در واکنش با هسته دوستها آدنین واکنشپذیرتر است. اتمN5 آدنین و اتمN1 گوانین بیشترین بار منفی و اتم N4 آدنین و اتم O10 گوانین منفیترین پتانسیل الکتریکی را دارند. تفاصيل المقالة -
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19 - مطالعات نظریه تابعی دانسیته ترکیبات هتروسیکل فوران و پیرول
لیلی رحیمی زهرا جوانشیردر این تحقیق، گاف انرژی HOMO-LUMO، قطبش پذیری، پارامترهای ساختاری، جرم مولکولی، سختی، نرمی، بار الکتریکی و پتانسیل الکتریکی اتم ها در فاز گازی ترکیبات هتروسیکل فوران و پیرول محاسبه شد. محاسبات با استفاده از نظریه تابعی دانسیته با روش B3LYP و با مجموعه پایه 6-311G++(3d أکثردر این تحقیق، گاف انرژی HOMO-LUMO، قطبش پذیری، پارامترهای ساختاری، جرم مولکولی، سختی، نرمی، بار الکتریکی و پتانسیل الکتریکی اتم ها در فاز گازی ترکیبات هتروسیکل فوران و پیرول محاسبه شد. محاسبات با استفاده از نظریه تابعی دانسیته با روش B3LYP و با مجموعه پایه 6-311G++(3df,3pd) بر روی ترکیبات انجام شد. نتایج نشان داد طول پیوند R(1,2) پیرول مقدار بزرگتری از فوران و طول پیوند R(2,3) فوران از پیرول مقدار بزرگتری به دست آمد. در فاز گازی، قطبش پذیری45834 /48، 54/29600 a.u و شکاف انرژی HOMO – LUMO 6/36730 ، 5/63534 ev با روش B3LYP و با مجموعه پایه 6-311G++(3df,3pd) به ترتیب برای ترکیبات فوران و پیرول به دست آمد. مطابق محاسبات انجام شده در فاز گازی، گاف انرژی HOMO–LUMO، سختی فوران و ممان دوقطبی، قطبش پذیری و نرمی پیرول بیشترین مقدار را دارد. اتمO5 فوران و اتم N5 پیرول بیشترین بار منفی و منفی ترین پتانسیل الکتریکی را دارند. تفاصيل المقالة -
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20 - مطالعه تطبیقی مهارتهای بازیگونهسازی با شایستگیهای کانون ارزیابی مدیران
محمدحسین روزبه مرتضی موسی خانی حامد رحمانیدر تحقیق حاضر به مطالعه تطبیقی مهارتهای بازیگونهسازی با شایستگیهای کانون ارزیابی مدیران پرداخته میشود. پژوهش حاضر از لحاظ هدف کاربردی و از لحاظ روش از نوع تحقیقات آمیخته(کیفی-کمی) و جهت انجام مطالعه تطبیقی از روش جزءنگر استفاده شده که در آن شایستگی مدیران دولتی در أکثردر تحقیق حاضر به مطالعه تطبیقی مهارتهای بازیگونهسازی با شایستگیهای کانون ارزیابی مدیران پرداخته میشود. پژوهش حاضر از لحاظ هدف کاربردی و از لحاظ روش از نوع تحقیقات آمیخته(کیفی-کمی) و جهت انجام مطالعه تطبیقی از روش جزءنگر استفاده شده که در آن شایستگی مدیران دولتی در دستورالعمل 1657363 سازمان اداری و استخدامی با شایستگیهای ابزار بازیگونه سازی لوموسیتی مورد بررسی و تطبیق قرار میگیرد. به منظور جمعآوری دادهها از ابزار مصاحبه و پرسشنامه نیمهساختاریافته استقاده شده است. جامعه آماری شامل ۵ نفر از خبرگان و ارزیابان، ۱۰ نفر از مدیران کانونهای ارزیابی و ۱۰ نفر از ارزیابی شوندگان میباشد. جهت تجزیهوتحلیل بخش کیفی از روش دلفی و در بخش کمی از آزمون همبستگی پیرسون استفاده شده است. نتایج به دست آمده نشان میدهد اپلیکیشن لوموسیتی ۹ شایستگی از ۱۲ شایستگی شناسایی شده را پوشش میدهد. مهارت سرعت شایستگیهای تصمیمگیری، تفکر تحلیلی و تیموشبکهسازی؛ مهارت حافظه شایستگیهای حلمسئله و تفکر تحلیلی؛ مهارت توجه شایستگیهای تفکر همگرا، برنامهریزی و هماهنگی و تفکر سیستمی؛ مهارت حلمسئله شایستگیهای تفکر تحلیلی و حلمسئله؛ مهارت انعطافپذیری شایستگیهای تیموشبکهسازی و انعطافپذیری و آخرین مهارت معرفیشده در اپلیکیشن لوموسیتی یعنی مهارت ریاضی شایستکیّهای حلمسئله و نظارت وکنترل را در بر میگیرد. تفاصيل المقالة -
حرية الوصول المقاله
21 - محاسبات نظریه تابع چگالی (DFT) و چگالی وابسته به زمان (TDDFT) برای اثر افزودن جانشینی فلوئور به رنگدانههای آلی در عملکرد سلولهای خورشیدی
سید وحید موسوی سید مجید هاشمیان زاده پروین صالحیدر این پژوهش، ساختار هندسی، آرایش الکترونی، تجزیه بار و طیفهای جذبی الکترونی به منظور بررسی عملکرد اثر افزودن جانشینی فلوئور به رنگدانههای آلی (H-P,F-P,FF-P) با روشهای محاسبهای نظریه تابع چگال (DFT) و نظریه چگالی وابسته به زمان (TDDFT) مورد توجه قرار گرفته است. در ا أکثردر این پژوهش، ساختار هندسی، آرایش الکترونی، تجزیه بار و طیفهای جذبی الکترونی به منظور بررسی عملکرد اثر افزودن جانشینی فلوئور به رنگدانههای آلی (H-P,F-P,FF-P) با روشهای محاسبهای نظریه تابع چگال (DFT) و نظریه چگالی وابسته به زمان (TDDFT) مورد توجه قرار گرفته است. در این راستا، محاسبه طول پیوندها و زوایا بین اتم نیتروژن در آنیلین و اتم کربن در کربوکسیلیک اسید بیانگر این موضوع است که بازدهی تبدیل نور به جریان در رنگ F-P، بزرگتر از H-P و FF-P است که این استدلال منطبق بر نتیجههای تجربی است. از سوی دیگر دادههای بهدست آمده از تجزیه بار و طیف سنجی جذبی الکترونی و نمودارهای HOMO و LUMO، انطباق دادهها با نتیجههای تجربی را تأیید میکنند. تفاصيل المقالة -
حرية الوصول المقاله
22 - Analysis of the Chemical Reactivity of Limonene by the Functional Density Theory Method Using Global Descriptors
Hayat EL Ouafy Tarik EL Ouafy Mustapha Oubenali Aziz EL Haimouti Ahmed Gamouh Mohamed MbarkiThe optimized molecular geometry is interpreted using structural optimizations based on the Functional Density Theory (DFT) method. Additionally, we used B3LYP / 6-311G (d, p) to determine the chemical descriptor, the ionization potential (I), the electron affinity (A), أکثرThe optimized molecular geometry is interpreted using structural optimizations based on the Functional Density Theory (DFT) method. Additionally, we used B3LYP / 6-311G (d, p) to determine the chemical descriptor, the ionization potential (I), the electron affinity (A), the chemical potential (μ), the chemical hardness (η), 3D maps of HOMO and LUMO orbits were used to develop the structure, activity, and structure of quantitative relationships. Large basis set-theoretical calculations of the dipole polarizabilities and second hyperpolarizabilities of limonene molecules have been carried out and the results have been used to assess optical properties of atomic contributions to the overall molecular response tensors. Reasonable estimates of the mean second hyperpolarizability response can be obtained from summing atomic parameters obtained here, though the reliability of the estimates is worse than what is found for dipole polarizabilities. The DFT method has been used of which is to compare the angles and lengths of molecular bonds with the experimental results. To understand molecular interactions in a given molecule, electrostatic molecular potential (MEP) is a crucial tool. Also, the sites of relative reactivity for electrophilic and nucleophilic attacks. Theoretical studies of the molecules of (R)-limonene and (S)-limonene made it possible to confirm the results obtained experimentally. تفاصيل المقالة -
حرية الوصول المقاله
23 - Examining some mechanical and physical properties of gold
Hassan Ghalami Bavil Olyaee Seyed Hamed Ghasemi Karar Nadhom YaseinThis article utilizes computational software to explore the characteristics of a gold lattice structured in a Face-Centered Cubic (FCC) arrangement. The investigation reveals a heat of formation for gold metal, calculated at 475.2972 kcal/mol, elucidating the energy req أکثرThis article utilizes computational software to explore the characteristics of a gold lattice structured in a Face-Centered Cubic (FCC) arrangement. The investigation reveals a heat of formation for gold metal, calculated at 475.2972 kcal/mol, elucidating the energy required for the formation of one mole of gold from its constituent atoms. Infrared (IR) spectroscopy findings are also discussed, with green arrows indicating the normal modes of vibration for gold atoms within the FCC lattice at specific wavelengths. These arrows provide visual representations of the oscillation directions during each vibrational mode when exposed to infrared light. Furthermore, the article examines electronic properties, highlighting the HOMO and LUMO energy levels calculated at -11.61 eV and -7.94 eV, respectively. These levels denote the Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO), with negative signs indicating bonding orbitals that contribute to material stability. The energy difference of 3.67 eV between HOMO and LUMO influences various properties of gold, such as its electrical conductivity and band gap. تفاصيل المقالة
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