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1 - Theoretical study of the solvent effects on the thermodynamic functions of Alanine and Valine Amino Acids
farideh Keshavarz RezaeiUsing Gaussian 03, software the thermodynamic functions such as Gibbs free energy, G, Enthalpy, H, and Entropy, S, of Alanine and Valine amino acids were theoretically studied at different solvents. First, the Density Functional Theory (B3LYP) level with 3-21G, 6-31G چکیده کاملUsing Gaussian 03, software the thermodynamic functions such as Gibbs free energy, G, Enthalpy, H, and Entropy, S, of Alanine and Valine amino acids were theoretically studied at different solvents. First, the Density Functional Theory (B3LYP) level with 3-21G, 6-31G and 6-31+G basis sets were employed to optimization of isolated Alanine and Valine amino acids in the gas phase. Moreover, Vibrational frequencies were calculated in gas phase on the optimized geometries at the same level of theory to obtain the thermodynamic functions such as Gibbs free energy, G, Enthalpy, H, and Entropy, S,. Then, the calculation about the solvent effects on the thermodynamic functions of Alanine and Valine amino acids were performed for the various solvents (Water, Methanol and Ethanol) by using self consistent Reaction-Field (SCRF=PCM) model at B3LYP/6-31+G. Thermodynamically analysis shows the relative Gibbs free energy changes, G, Enthalpy changes, H, are negative values but the Entropy changes, S, are positive values for Alanine and Valine amino acids. Also, the results shows, with increasing of dielectric constant of solvents the stability of considered amino acids increases. پرونده مقاله -
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2 - Solvent effects on protonation and complexation of histidine with molybdenum (VI) at different aqueous solutions of methanol
Farrokh Gharib Nayyer Farkhad-AaliThe formation constants of the species formed in the systems H+ + Mo(VI) + histidine and H+ +histidine have been determined at different aqueous solutions of methanol (0 - 45 % v/v) at 25 °C andconstant ionic strength (0.1 mol dm-3 sodium perchlorate), using a combi چکیده کاملThe formation constants of the species formed in the systems H+ + Mo(VI) + histidine and H+ +histidine have been determined at different aqueous solutions of methanol (0 - 45 % v/v) at 25 °C andconstant ionic strength (0.1 mol dm-3 sodium perchlorate), using a combination of spectrophotometricand potentiometric techniques. The composition of the complex species was determined by thecontinuous variations method (Job). It was shown that molybdenum (VI) forms a mononuclear 1:1complex with histidine of the type MoO3L- at pCH 5.8. The protonation of histidine and the formationconstant of the formed complex species in various media were analyzed in terms of Kamlet, Abboud,and Taft (KAT) parameters. Single-parameter correlation of the formation constant versus (hydrogen-bond donor acidity), (hydrogen-bond accepter basicity) and * (dipolarity/polarizability)are poor in all solutions, but dual-parameter correlation represents significant improvement withregard to the single or multi-parameter models. Linear correlation is observed when the experimentallog KS values are plotted versus the calculated ones while the KAT parameters are considered.Finally, the results are discussed in terms of the effect of solvent on protonation and complexation. پرونده مقاله -
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3 - Investigation of Solvent Effects on Temozolomide anticancer drug (TMZ); An al initio Study
F. Najafi L. Saedi F. Mollaamin H. AghaieIn this work, we have studied the solvent effects on values of Gibbs free energy, enthalpy. entropy and dipolemoment in spread of solvents around anticancer thug of temreolomide that is an alighting agent. For thispurpose, the quantum mechanic calculations bawd on Hanre چکیده کاملIn this work, we have studied the solvent effects on values of Gibbs free energy, enthalpy. entropy and dipolemoment in spread of solvents around anticancer thug of temreolomide that is an alighting agent. For thispurpose, the quantum mechanic calculations bawd on Hanrertnick theory at the STO-36/3-2Ith levels havebeen done. Moreover, we have compared resulted thermodynamic values in gas phase as well as varioussolvents when surround the Temazolumide molecule We obtained the effects of different dielectric constantson Temozolomide with the myna- self-consistent model reaction field (SCRF) by applying Hartreeffocktheory and also we obtained the effects of temperature on thermodynamic values of Temozolomide in gas phaseand various solvents. پرونده مقاله -
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4 - Dielectric Constant and Solvent Effect Investigafion on Listeria monoeytogenes In1B-13- sheet Conformation: an Al. initio-NMR study
E. Shirkhodaee Tari M. MonajjemiIniB-the main external virulence factor of the bacterium Listeria monueytogenes- contains seven parallelB-strands at its concave face with a patches of five exposed aromatic amino acids as a hot spot for host receptor(Met) binding. For better understanding of energetic چکیده کاملIniB-the main external virulence factor of the bacterium Listeria monueytogenes- contains seven parallelB-strands at its concave face with a patches of five exposed aromatic amino acids as a hot spot for host receptor(Met) binding. For better understanding of energetic and physicochemical pmpendes, (u)folding transition,binding affinity and makmetic shielding censors of JAB-CRP-II-sheet ab hullo computer-aided methods havebeen performed at the Hartree-Fork level. These calculations are based on the influence of solvent polarity aswell as hydrogen bond donor and acceptor strensth of it with respect to the self-consistent reaction field(SCRF) method using Onsager model. The optimized molecule with 6-316(4) basis yet in the as phasewas used as initial input for subsequent liFiSCRT calculations implementing 6-310(d,p) atomic basis set COsimulate the solscnt effect. To gain further insight to solvent effects on aromatic amino acids IIN and 1.0atoms engaged in hydrogen bonding with receptor, NMR studies have been carried out on the basis of gaugeincludingatomic orbital (GIAO) method at HF/6-3ICi (d,p) level of theory HE' calculations obtained with agood agreement by the presented experimental data and predict the most molecule instability in the solventsby low dielectric constants like THE and existence of a cooperaivi among 0-strands. physicochemicallyThere are various potential of hydrogen bond donors and acceptors among this unique, packed and exposedlinearly arrangement of aromatic amino acids that have made it an ideal part for drug design. پرونده مقاله -
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5 - Theoretical Investigation of Solvent Effects on The Structural Changes of I - Pentadeeanoyl - 2 - Docosahexaenoyl - Sn - Glycerol -3 -Phosphoeholin
N. Khodayari B. Honarparvar M. Monajjemi K. ParivarTheoretically predictionq of the solvent effects of I - pentadecanoyl - 2 -docosahexaennyl - Sn - glycerol3 - phosphocholin have been studied using 'Jamey-lock quantiun chemical approximation and STD - 30basis set within the Onsager Self-Consistent Reaction field (SCRS' چکیده کاملTheoretically predictionq of the solvent effects of I - pentadecanoyl - 2 -docosahexaennyl - Sn - glycerol3 - phosphocholin have been studied using 'Jamey-lock quantiun chemical approximation and STD - 30basis set within the Onsager Self-Consistent Reaction field (SCRS') model All optimized conformers of I -pentadecanoyl - 2 -docosahexaenoyI - Sn - glycerol 3 - phosphocholin as well as their total relativeenergies in terms of the most stable conformer in as phase and different solvent media such as water.ethanol. methanol and IMISO have been calculated. According to the obtained resulLz the I - pentadecanoyl- 2 - docosahexaeneyl - Sn - glycerol - 3 - phosphocholin configuration has the most neeative energyvalues and then has been found to be the most stable conformer. In this aspect the gaph of relative energyvalues versus dielectric. constants (c) as well as Ln (I /c) of employed solvents has been plotted and theobserved trend has been analyzed.For further investigation, the effect of solvent's polarity on the dipole moments of 1-pentadecanoyl - 2 -docosahexaenoyl - Sn - glycerol - 3 - phosphocholin in various solvent media have been reported andcompared with the gas phase. We would like to note that the dipole moment variations revealed that thevalues or the computed dipole moment seems to he solvent - dependent because this property is closelyrelated to the en viromnental effects the greatest dipole moment brings more stability which is underinfluence of solvation پرونده مقاله -
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6 - Effects of solvents polarity parameters on heterogeneous catalytic hydrogenation of cyclohexene in molecular solvents
Mohammad Khodadadi-Moghaddam Faramarz Sadeghzadeh DarabiHeterogeneous catalytic hydrogenation of cyclohexene, catalyzed by Pt/A1203, was carried out in thirteenvarious solvents (four alcoholic solvents, six aprotic polar solvents and three non polar solvents) at 25 °C.Single-parameter correlations of logk vs. normalized چکیده کاملHeterogeneous catalytic hydrogenation of cyclohexene, catalyzed by Pt/A1203, was carried out in thirteenvarious solvents (four alcoholic solvents, six aprotic polar solvents and three non polar solvents) at 25 °C.Single-parameter correlations of logk vs. normalized polarity parameter (ETN), hydrogen-bond acceptorbasicity (p), hydrogen-bond donor acidity (a) and dipolarity/polarizibility (it*) do not give acceptableresults. In addition, logk does not show an acceptable dual-parameter correlation with ETN and a, ETN and13, ETN and it, a and [3, a and 7T* and p and it. Like that, three parameter and four parameter correlationsof log k vs. solvatochromic parameters don't give acceptable results. Correlations of log k vs. acceptornumber (AN), donor number (DN), relative static permittivity (a) and dipole moment (μ) are tested butdon't give reasonable results. However in case of alcoholic solvents, reaction rate constants increase withincreasing of hydrogen-bond donor acidity (a), dipolarity/polarizibility (e), normalized polarityparameter (ETN), relative static permittivity (c), dipole moment 0.0 and acceptor number (AN) anddecrease with increasing of hydrogen-bond acceptor basicity (f3) and donor number (DN). These effectsare attributed to the non-polar nature of the reactant and competitive adsorption of solvent on catalystsurface. پرونده مقاله -
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7 - Investigation of Solvent Effects on Interaction of Single-Strand DNA with Open-End of Single Walled Carbon Nanotubes Using QM and MM methods
B. Ghalandari F. Mollaamin L. Pishkar B. Khalili HaddadThe interaction of biomolecules with carbon nanotubes (CNTs) has generated a great deal ofinterest in the past few years. The interaction between B-form single-strand DNA (ssDNA) andsingle-walled carbon nanotubes (SWCNTs) is a subject of intense current interest; howeve چکیده کاملThe interaction of biomolecules with carbon nanotubes (CNTs) has generated a great deal ofinterest in the past few years. The interaction between B-form single-strand DNA (ssDNA) andsingle-walled carbon nanotubes (SWCNTs) is a subject of intense current interest; however thereare a relatively small number of papers in the literature dealing with interaction of DNA andSWCNTs. In this work we investigate interaction of ssDNA with open-end of SWCNT; usingAMBER, MM+ and OPLS force fields in molecular mechanic (MM) method. We study effects ofincrease the molecular number of solvent on interaction of ssDNA with SWCNTs, using theseforce fields too. The interaction of ssDNA with open-end of SWCNT in water and ethanol havebeen calculated using density functional theory (DFT) at the theoretical level of B3LYP/6-31G (d,p) and have been made a comparison between dipole moment; energy and atomic charges invacuum; water and ethanol. Our results show that interaction of ssDNA with open-end of SWCNTcould be optimum in polar solvent. پرونده مقاله -
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8 - A Theoretical Study of the Stability and Dielectric Constants of Molybdate-Phosphonic Acid Complex
M.H. Ghorbani R. Fazaeli A. GhoorchianIn this work, we investigated the stability of Molybdate-Phosphonic Acid (MPA) complex by density functionaltheory (DFT) computations in six solvents with the dielectric constant ranging from 1.92 to 10.36. The methodsare used for calculations are B3LYP and B3PW9 I that چکیده کاملIn this work, we investigated the stability of Molybdate-Phosphonic Acid (MPA) complex by density functionaltheory (DFT) computations in six solvents with the dielectric constant ranging from 1.92 to 10.36. The methodsare used for calculations are B3LYP and B3PW9 I that have been studied in two series of basis sets: D95nand6-31+G (d,p) for hydrogen and oxygen atoms; LANL2DZ for Mo and Phosphorus. Considering the effect ofsolvent, using PCM solvent model, the stability of MPA complex when passing to higher dielectric constants iscalculated. Predicted geometry and relative stability are discussed. Equilibrium geometry in the groundelectronic state energy has been calculated for 1:1 complex. The best results for energetic and geometricalground state in different of used solvents were obtained with Becke3LYP calculations. An increasingstabilization of MPA when increasing the dielectric constant in a continuum solvent model. پرونده مقاله -
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9 - Investigation of Different Solvents and Temperatures Effects on (3,7) Single-Walled Carbon Nanotubes: DFT Study
M. Monajjemi M. KhaleghianIn this research, we have studied the structural propenies of water. methanol and ethanol surrounding snidewalledcarbon nanotube (SWCNT) and mixed of them either and we have investigated the solvent effects onthe relative energies and dipole moment values by ming molecu چکیده کاملIn this research, we have studied the structural propenies of water. methanol and ethanol surrounding snidewalledcarbon nanotube (SWCNT) and mixed of them either and we have investigated the solvent effects onthe relative energies and dipole moment values by ming molecular dynamics simulation. We used differentforce field it, deterrnaned energy and other type of geometrical parameters, on the particular SWCNT, becauseof the differences among force fields, the energy of a molecule calculated using two different force fields willnot be the same. In this study difference in force field illustrated by comparing the energy of calculated byusing force fields, MM-F, Amber and OPLS The Quantum Mechanics (QM) calculations were earned out vAththe GAUSSIAN 98 program based on density functional theory (OFT) at B I LYP/3-210 level. In this study,we have comparison between vacuum phase and solvent calculations that considered solvents such as water,methanol, and ethanol and mixed of them. Therefore in this study we investigate polar solvents effects onSWCNT mthin the Onsager self-consistent reaction field (SCRF) model at BILYP/3-21G level and thetemperature effect on the stability of SWCNT in various solvents. پرونده مقاله -
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10 - Solvent Effect Study on the Stability Energies of Glycine, Alanine and Valine Amino Acides
F. Keshavarz Rezaei A. Taherpour M. AghaieGlycine, Alanine and Valine are taken as amino acids with an equal polar head and with thedifference in the length of hydrocarbon chains. The structural optimizations show the results of theisolated Glycine, Alanine and Valine in the gases phase, at the Hartree-Fock lev چکیده کاملGlycine, Alanine and Valine are taken as amino acids with an equal polar head and with thedifference in the length of hydrocarbon chains. The structural optimizations show the results of theisolated Glycine, Alanine and Valine in the gases phase, at the Hartree-Fock level by means ofSTO-3G,3-21G, 6-31G and 6-31+G basis sets. The calculations were performed for the ten (1-10)solvents using PCM model method at HT/6-31+G and then the dielectric effects of the surroundingwere analyzed. The solvent effect on the stability of Glycine, Alanine and valine molecules wasdiscussed. پرونده مقاله -
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11 - Theoretical study of solvent effect on NMR shielding for Pyrazole and Pyrazoline
Farideh Keshavarz RezaeiThe physical and chemical properties of Pyrazole and Pyrazoline molecules were theoreticallystudied by Gaussian 03, software with NMR and Molecular orbital calculations at B3LYP/6-31G andB3LYP/6-31+G(d) levels, in gas phase and solution. In this study a comparison effec چکیده کاملThe physical and chemical properties of Pyrazole and Pyrazoline molecules were theoreticallystudied by Gaussian 03, software with NMR and Molecular orbital calculations at B3LYP/6-31G andB3LYP/6-31+G(d) levels, in gas phase and solution. In this study a comparison effect of threesolvents with different dielectric constants on Pyrazole and Pyrazoline molecules in aspect energyinteraction between solute and solvent, and NMR shielding parameters (ppm) such as, Iso (Isotropic), Aniso ( Anisotropic), anisotropic magnetic shielding tensor, , chemical shift, , totalatomic charge and asymmetry parameter, , were performed. These parameters were calculated byusing the GIAO method. The results show solvent-induced shielding variation is more stronglyrelated to the intensity of the solvent reaction field rather than on the change of molecular geometryinduced by the solvent. پرونده مقاله -
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12 - Molecular structure, substitution effect, solvent effect and properties of niobapyrimidinium complex: A computational study
Reza Ghiasi Morteza Zaman FashamiThe structure and properties of niobapyrimidinium complex were examined by density functionaltheory method (mpw1pw91). The effect of solvent on the structural parameters, frontier orbitalenergies and hyperpolarizability (tot) of this molecule has been explored. The the چکیده کاملThe structure and properties of niobapyrimidinium complex were examined by density functionaltheory method (mpw1pw91). The effect of solvent on the structural parameters, frontier orbitalenergies and hyperpolarizability (tot) of this molecule has been explored. The thermodynamicproperties of the title compound at different temperatures have been calculated. Also, the parasubstitutionseffect on the structure, frontier orbital energies, aromaticity and hyperpolarizability (tot)has been studied. Nucleus independent chemical shift (NICS) values show that these species arearomatic. پرونده مقاله -
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13 - Theoretical thermodynamic study on the interaction between Fe2+ ion and Pyrazole
Farideh Keshavarz RezaeiThe interaction of Fe2+ ion with Pyrazole was theoretically studied by Gussian 03, software at HF/(LanL2DZ+6-31G) and HF/ (LanL2DZ+6-31G (d)) levels in gas phase and solution. In this study acompartion between optimized structures of Pyrazole molecule in aspect of therm چکیده کاملThe interaction of Fe2+ ion with Pyrazole was theoretically studied by Gussian 03, software at HF/(LanL2DZ+6-31G) and HF/ (LanL2DZ+6-31G (d)) levels in gas phase and solution. In this study acompartion between optimized structures of Pyrazole molecule in aspect of thermodynamicparameters such as enthalpy (H°), Gibbs free energy (G°) and entropy (S°) in presence of metallic ion(Fe2+), was performed. Thermodynamically analysis indicate that the relative enthalpy (H°) and Gibbsfree energy (G°) are negative values but entropy (S°) is positive value for Pyrazole-Fe2+ complex,suggesting thermodynamic favorability for covalent attachment of Pyrazole into Fe2+ ion. Also, theresults show with increasing dielectric constant of solvent the stability of Pyrazole Fe2+ complexincreases پرونده مقاله -
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14 - Theoretical Study of the Solvent Effect on the Stability Energies of Pyrazole and Pyrazoline
Farideh Keshavarz RezaeiUsing the Density Functional Theory (DFT) level by means of 3-21G, 6-31G and 6-31+G (d) basissets, the structural optimization of isolated Pyrazole and Pyrazoline was done in the gas phase. Then,the calculation about the solvent effect on the stability energies of Pyraz چکیده کاملUsing the Density Functional Theory (DFT) level by means of 3-21G, 6-31G and 6-31+G (d) basissets, the structural optimization of isolated Pyrazole and Pyrazoline was done in the gas phase. Then,the calculation about the solvent effect on the stability energies of Pyrazole and Pyrazoline wasperformed for the ten solvents using PCM model method at B3LYP/6-31+G(d) and then the dielectriceffects of the surrounding and the solvent effects on the stability energies of Pyrazole and Pyrazolinemolecules were discussed. پرونده مقاله -
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15 - Solvent Effect on Protonation Constants of L-alanine and Alanine Methyl ester in Different Aqueous Solutions of 1,4-Dioxane
Mehry Seyed Mojarad Somaryn Farrokh GharibThe protonation constants of alanine and alanine methyl ester were determined in different aqueous solutions of 1,4-dioxane containing (0-50% v/v), using a potentiometric method at 25o C and constant ionic strength 0.1 mol.L-1 (NaCl). The protonation constants were anal چکیده کاملThe protonation constants of alanine and alanine methyl ester were determined in different aqueous solutions of 1,4-dioxane containing (0-50% v/v), using a potentiometric method at 25o C and constant ionic strength 0.1 mol.L-1 (NaCl). The protonation constants were analyzed in terms of Kamlet, Abboud and Taft (KAT) parameters. The results show that the effect of β is higher in comparison with the other parameters (α and π*). Single-parameter correlation of the constants versus α, β, and π* are poor in all solutions. But multi-parameter correlation represents significant improvements with regard to the single- parameter models. پرونده مقاله -
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16 - Calixarene Drug deleivery invistegation of Calixarene compounds with conection by histidine L and D stereochemistry
Hooriye Yahyaei Neda HasanzadehIn this research, Quantum-mechanical calculations were performed at the HF method with the 6-31+G*basis set and at the B3LYP method with the 6-31+G* basis set in the gas phase and five solvents such as water, DMSO, methanol, ethanol and dichloromethane at six temperatur چکیده کاملIn this research, Quantum-mechanical calculations were performed at the HF method with the 6-31+G*basis set and at the B3LYP method with the 6-31+G* basis set in the gas phase and five solvents such as water, DMSO, methanol, ethanol and dichloromethane at six temperatures. According to these theoretical results of IR, we extracted thermo chemical parameters such as enthalpy (∆H Kcal/mol), Gibbs free energy (∆G Kcal/mol) and entropy (∆S cal/molK). Important relationship have been found between solvent effect and structure of Calixarens with histidine L and D stereochemistry. Also, nuclear shielding parameters of Calixarene, such as chemical shift isotropic value (σiso) and the anisotropy shielding (σaniso, ∆σ), have been taken into account using GIAO method at the HF method with the 6-31+G* basis set and at the B3LYP method with the 6-31+G* basis set in the gas phase and in different solvents such as water, DMSO, methanol, ethanol and dichloromethane. The results were revealed that the NMR chemical shielding parameters are strongly affected by inducing different solvent media. According to these theoretical results,it can be drastically concluded that the dielectric permittivity of the solvent is a key factor that determines the chemical behavior of Calixarene with histidine L and D stereochemistry in solution. Also the natural bond orbital (NBO) analysis has been performed at the six levels in the gas phase and different solvent media which show some important atomic and structural features. پرونده مقاله -
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17 - Protonation Constants of Valin in Different Aqueous Solutions of Dimethylsulfoxide
Masumeh Jabbari Ali Shamel Farrokh GhariThe protonation constants of valin (K1 and K2) was determined in binary mixtures of water with dimethylsulfoxide containing (0, 10, 20, 30, 40, and 50) % (v/v) using a combination of potentiometric method at 25 °C and constant ionic strength (0.1mol ·dm-3 sod چکیده کاملThe protonation constants of valin (K1 and K2) was determined in binary mixtures of water with dimethylsulfoxide containing (0, 10, 20, 30, 40, and 50) % (v/v) using a combination of potentiometric method at 25 °C and constant ionic strength (0.1mol ·dm-3 sodium perchlorate). The protonation constants were analyzed using the normalized polarityparameter (ETN) and Kamlet, Abboud, and Taft (KAT) parameters. A very good linear correlation of log K versus the normalized polarity parameter was obtained. Dual-parameter correlation of log K versus π*(dipolarity/polarizability) and R (hydrogen-bond donor acidity) as well as π* and (hydrogen-bond acceptor basicity) also gives good results in various aqueous organic solvent mixtures. Finally, the results are discussed in terms of the effect of the solvent on the protonation constants. پرونده مقاله -
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18 - Solvent influence on the interaction of cis-PtCl2(NH3)2 complex and graphene: A theoretical study
Reza Fazaeli E Ebrahimi Mokarram H Aghaei K Zare Mohammad YousefiIn this investigation the interaction of cis-PtCl2(NH3)2 complex and graphene were investigated with MPW1PW91 method in gas and solvent phases. The solvent effect were examined by the self-consistent reaction field theory (SCRF) based on Polarizable Continuum Model (PCM چکیده کاملIn this investigation the interaction of cis-PtCl2(NH3)2 complex and graphene were investigated with MPW1PW91 method in gas and solvent phases. The solvent effect were examined by the self-consistent reaction field theory (SCRF) based on Polarizable Continuum Model (PCM). The selected solvents were chloroform, chlorobenzene, bromoethane, dimethyldisulfide, and dichloroethane. The solvent effect on the frontier orbital energy and HOMO-LUMO gap were studied. Negative value solvation energy of the between cis-Pt(NH3)2Cl2 …. graphene complex signifies the more stability of the complex in solution in compared to gas phase.The characterization of the interaction between two fragments was clarified with energy decomposition analysis (EDA). Pt-C(Graphene) and H(NH3)...C(Garaphen) interactions in the graphene … cis-PtCl2(NH3)2 complex were analyzed using quantum theory of atoms in molecules analysis (QTAIM). cis-Pt(NH3)2Cl2 and graphene fragments contribute in HOMO and LUMO of complex, respectively.In the basis of QTAIM analysis, the characteristics of the Pt…C(Graphene) and H(NH3)… C(Graphene) interactions was intermediate between closed-shell and shared interactions.EDA and structural parameters predict stronger interaction between cis-Pt(NH3)2Cl2 and graphene in gas phase. پرونده مقاله -
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19 - A theoretical study of the influence of solvent polarity on the structure and spectral properties in the interaction of C20 and Si2H2
Reza Ghiasi S Jamehbozorgi Z KazemiIn this investigation, the interaction of C20 and disilyne (Si2H2) fragment was explored in the M062X/6-311++G(d,p) level of theory in gas solution phases. The interaction energy was obtained with standard method were corrected by basis set superposition error (BSSE) du چکیده کاملIn this investigation, the interaction of C20 and disilyne (Si2H2) fragment was explored in the M062X/6-311++G(d,p) level of theory in gas solution phases. The interaction energy was obtained with standard method were corrected by basis set superposition error (BSSE) during the geometry optimization for all molecules at the same levels of theory. Also, the bonding interaction between the C20 and Si2H2 fragment has been analyzed by means of the energy decomposition analysis (EDA). The results obtained from these calculations reveal interaction between C20 and disilyne (Si2H2) increases in the presence of more polar solvents. There are good correlations between these parameters and dielectric constants of solvents. The wavenumbers of IR-active symmetric and asymmetric stretching vibrations of Si-H groups and 29Si NMR chemical shift values in different solvents were correlated with the Kirkwood–Bauer–Magat equation (KBM). our calculations showed the good relationship between chemical shift values of 29Si NMR, IR-active symmetric and asymmetric stretching vibrations of Si-H groups and KBM solvent parameters. پرونده مقاله -
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20 - Solvent influence on the interaction of cis-PtCl2(NH3)2 complex and graphene: A theoretical study
Elham Ebrahimi Mokarram Reza Fazaeli Hossein Aghaei Mohammad Yousefi Karim ZareIn this study the interaction of cis-PtCl2(NH3)2 complex and graphene were investigated with MPW1PW91method in gas and solvent phases. The solvent effect was examined by the self-consistent reaction fieldtheory (SCRF) based on Polarizable Continuum Model (PCM). The sele چکیده کاملIn this study the interaction of cis-PtCl2(NH3)2 complex and graphene were investigated with MPW1PW91method in gas and solvent phases. The solvent effect was examined by the self-consistent reaction fieldtheory (SCRF) based on Polarizable Continuum Model (PCM). The selected solvents were chloroform,chlorobenzene, bromoethane, dimethyldisulfide, and dichloroethane. The solvent effect on thefrontier orbital energy and HOMO-LUMO gap were studied. The characterization of the interactionbetween two fragments was clarified with energy decomposition analysis (EDA). Pt-C(Graphene) andH(NH3)...C(Garaphen) interactions in the graphene … cis-PtCl2(NH3)2 complex were analyzed usingquantum theory of atoms in molecules analysis (QTAIM). پرونده مقاله -
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21 - Theoretical study of the influence of solvent polarity on the structure and spectral properties in the interaction of C20 and Si2H2
Zahra Kazemi Reza Ghiasi Saeid JamehbozorgiIn this investigation, the interaction of C20and Si2H2molecules was explored in the M06-2X/6-311++G(d,p) level of theory in gas solution phases. The obtained interaction energy values with standard method were corrected by basis set superposition error (BSSE) during the چکیده کاملIn this investigation, the interaction of C20and Si2H2molecules was explored in the M06-2X/6-311++G(d,p) level of theory in gas solution phases. The obtained interaction energy values with standard method were corrected by basis set superposition error (BSSE) during the geometry optimization for all molecules at the same level of theory. Also, the bonding interaction between the C20and Si2H2fragments was analyzed by means of the energy decomposition analysis (EDA). The results obtained from these calculations reveal interaction between C20and Si2H2increases in the presence of more polar solvents. There are good correlations between these parameters and dielectric constants of solvents. The wavenumbers of IR-active, symmetric and asymmetric stretching vibrations of Si-H groups and29Si NMR chemical shift values in different solvents were correlated with the Kirkwood–Bauer–Magat equation (KBM). پرونده مقاله
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