Electrostatic

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1 - Optical and structural characterization of CdSe:Eu films at different volumes of europium concentration.
Diemiruaye Jeroh Azubike Ekpunobi Donald Okoli

10.30495/jtap.162219

Cadmium selenide films were prepared at different volumes of dopant (Europium) concentration by electrostatic-spray-pyrolysis technique. Optical results reveal low absorption and reflection with a corresponding high transmission in the visible region. Strong blue-shift چکیده کامل

Cadmium selenide films were prepared at different volumes of dopant (Europium) concentration by electrostatic-spray-pyrolysis technique. Optical results reveal low absorption and reflection with a corresponding high transmission in the visible region. Strong blue-shift is observed for the band gap energy in all cases of growth, indicating quantum confinement effect. Scanning electron studies reveal relatively smooth surface with small-sized grains on the surface. XRD confirms the crystalline nature of the films having hexagonal (wurtzite) structure with reduction in crystallinity of the film at increased volume of dopant concentration. EDX analysis confirmed the growth of CdSe:Eu film. پرونده مقاله

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2 - A computational study of Nitramide adsorption on the surface of pristine and Ni functionalized (4,4) armchair Gallium nitride nanotubes
Mahdi Rezaei Sameti

By using the density function theory (DFT) the adsorption of nitramine (NH2NO2) molecule on the surface of pristine and Ni functionalized of Gallium nitride nanotube (GaNNTs) is investigated. The adsorption energy of NH2NO2 molecule on the surface of pristine and Ni fun چکیده کامل

By using the density function theory (DFT) the adsorption of nitramine (NH2NO2) molecule on the surface of pristine and Ni functionalized of Gallium nitride nanotube (GaNNTs) is investigated. The adsorption energy of NH2NO2 molecule on the surface of pristine and Ni functionalized GaNNTs is in range ‒6.59 to ‒48.16 Kcal/mol and is physisorption type. The ∆E and ∆H values of the all adsorption models are in range ‒10.34 to ‒47.17 Kcal/mol and ‒13.43 to ‒47.77 Kcal/mol respectively, the negative values of ∆E and ∆H reveal that the adsorption of NH2NO2 molecule on the surface of pristine and Ni functionalized GaNNTs is exothermic. The molecular electronic potential (MEP) indicates that a low electron charge is transferred from the NH2NO2 molecule toward the nanotube ones resulting in the exterior surface of nanotube is rich of electron charge. The HOMO energy of adsorbed models on the pristine GaNNTs is lower than Ni functionalized. پرونده مقاله

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3 - Binding Data Analysis for Interaction of n- Alkyl Sulfates with Insulin
M. Keshavarz A.K Bordbar K Zare H. Aghaei

The binding data for interaction of a homologous series of n-alkyl sulfates with alkyl chainlengths from C8 to C12 with insulin were analyzed on basis of Hill equation for two classes ofbinding sites .The intrinsic Gibbs free energies were calculated and resolute on bas چکیده کامل

The binding data for interaction of a homologous series of n-alkyl sulfates with alkyl chainlengths from C8 to C12 with insulin were analyzed on basis of Hill equation for two classes ofbinding sites .The intrinsic Gibbs free energies were calculated and resolute on basis ofelectrostatic and hydrophobic contributions The estimation of these contributions reveals themajor role of electrostatic interactions on first binding set and the minor one in the second. پرونده مقاله

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4 - Thermodynamic Analysis for Cationic Surfactants Binding to Bovine Serum Albumin
Abdol-Khalegh Bordbar

In the present study, the binding isotherms for interaction of a homologous series of n-alkyltrimethyl ammonium bromides with bovine serum albumin (BSA) have been analyzed on basis of intrinsic thermodynamic quantities. In this regards, the intrinsic Gibbs free energy o چکیده کامل

In the present study, the binding isotherms for interaction of a homologous series of n-alkyltrimethyl ammonium bromides with bovine serum albumin (BSA) have been analyzed on basis of intrinsic thermodynamic quantities. In this regards, the intrinsic Gibbs free energy of binding, AGb(i,)&bdquo; has been estimated at various surfactant concentrations and its trend of variation for both binding sets have been interpreted on basis of cooperativity and hydrophobicity of process. Subsequently, the contribution of electrostatic and hydrophobic interactions in AG,, have been estimated using a published method which has been previously introduced by us for analysis of jack bean urease-cationic surfactant system. The results represent the favoring predominate role of hydrophobic interactions and inhibiting rule of electrostatic interaction in binding affinity of both sets. The predominate role of hydrophobic interactions in the second binding set can be related to entropy statistical effect, which arises from numerous number of binding sites in this set but it may be referred to large amount of positive charge density and accessible hydrophobic surface area of BSA in first binding set. پرونده مقاله

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5 - Density functional theory study of the structural properties of cis-trans isomers of bis-(5-nitro-2H-tetrazolato-N2) tetraammine cobalt (III) perchlorate (BNCP)
Mehdi Nabati

In present study, the density functional theory (DFT-B3LYP) method with SVP basis set was used for optimizing and studying the electronic structural properties of cis and trans isomers of bis-(5-nitro-2H-tetrazolato-N2) tetraammine cobalt (III) perchlorate (BNCP) as pow چکیده کامل

In present study, the density functional theory (DFT-B3LYP) method with SVP basis set was used for optimizing and studying the electronic structural properties of cis and trans isomers of bis-(5-nitro-2H-tetrazolato-N2) tetraammine cobalt (III) perchlorate (BNCP) as powerful explosives at 298.15 K temperature and 1 atmosphere pressure. And also, Natural Bond Orbital (NBO) population analysis and the molecular electrostatic potential (MEP) surface of the structures were studied by mentioned level of theory. The effect of ligands sites attached to the transition metal (cobalt) at the BNCP isomers was studied on the HOMO-LUMO energies, the electronic chemical potential, the absolute hardness and electrophilicity index. The geometry optimization of the structures shows the octahedral environment around cobalt. The tetrazole nitrogen atoms have large negative charge. The three-dimensional electrostatic potential maps of the isomers show that the negative charge is located on the nitro and perchlorate groups. The NBO analysis shows that the Co-ligand bonds in the near of perchlorate ion are formed from short, strong and sigma bonds. پرونده مقاله

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6 - The Effect of Aluminum, Gallium, Indium- Doping on the Zigzag (5, 0) Boron-Nitride Nanotubes: DFT, NMR, Vibrational, Thermodynamic Parameters and Electrostatic Potential Map with Electrophilicity Studies
Reza Soleymani

Influence of Aluminum, Gallium, Indium- Doping on the Boron-Nitride Nanotubes (BNNTs) investigated with density functional theory (DFT) and Hartreefock (HF) methods. For this purpose, the chemical shift of difference atomic nucleus was studied using the gauge included a چکیده کامل

Influence of Aluminum, Gallium, Indium- Doping on the Boron-Nitride Nanotubes (BNNTs) investigated with density functional theory (DFT) and Hartreefock (HF) methods. For this purpose, the chemical shift of difference atomic nucleus was studied using the gauge included atomic orbital (GIAO) approch. In the following, structural parameter values, electrostatic potential, thermodynamic parameters, chemical hardness, chemical potentials, the Maximum amount of electronic charge transfer, electrophilicity and electronegativity for the tittle structure was studied in different states. Our results show that doping of Aluminum, Gallium, Indium atoms to the nanotube surface leading to changesin theIsotropic Chmical Shift, Anisotropic Chemical Shift, also chemical and the rmodynamic parameters will follow the regular process changes. پرونده مقاله

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7 - مطالعه تئوری ماهیت جذب فرمالدهید بر روی هتروفولرن C58BN با استفاده از تئوری تابعی چگالی
احسان زاهدی مجید مظفری ملیحه عرب

در این تحقیق فرایند جذب فرمالدهید بر روی سطح خارجی هتروفولرن C58BN به روش تئوری تابعی چگالی در سطح نظری B3LYP/6-31G(d) مورد مطالعه قرار گرفته است. انرژیهای کل الکترونی با اضافه کردن مستقیم دو تابع تصحیحی gCP و D3 تصحیح شده اند. اتصال فرمالدهید از طریق اتم اکسیژن به بور چکیده کامل

در این تحقیق فرایند جذب فرمالدهید بر روی سطح خارجی هتروفولرن C58BN به روش تئوری تابعی چگالی در سطح نظری B3LYP/6-31G(d) مورد مطالعه قرار گرفته است. انرژیهای کل الکترونی با اضافه کردن مستقیم دو تابع تصحیحی gCP و D3 تصحیح شده اند. اتصال فرمالدهید از طریق اتم اکسیژن به بور و کربن به نیتروژن باعث انتقال جفت الکترون آزاد اتم اکسیژن به اوربیتال خالی اتم بور شده و در نهایت منجر به تشکیل یک پیوند کوالانسی قوی و پایداری سیستم میشود. در حالیکه اتصال از طریق اتم اکسیژن به نیتروژن و کربن به بور به لحاظ انرژیتیکی مساعد نیست. پارامترهای توپولوژیکی مبتنی نظریه AIM، نمودار های چگالی حالات و نقشه های پتانسیل الکتروستاتیک مولکولی نشان دادند که برهمکنش فرمالدهید با هتروفولرن C58BN در مواضع مورد مطالعه از نوع کوالانسی است. پرونده مقاله

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8 - بررسی نظری سیستم F2 محصور شده در C60 از دیدگاه طرح های تقسیم بندی انرژی نظریه تابعی چگالی
مجتبی علی پور

در این تحقیق، دو طرح مختلف تقسیم بندی انرژی از نظریه تابعی چگالی، به نام های طرح های متداول و جدید، جهت بررسی منشأ برهمکنش ها در کمپلکس F2@C60 مورد استفاده قرار گرفته اند. در طرح متداول تقسیم بندی انرژی ، انرژی های جنبشی غیربرهمکنشی، الکتروستاتیک و تبادلی – همبستگ چکیده کامل

در این تحقیق، دو طرح مختلف تقسیم بندی انرژی از نظریه تابعی چگالی، به نام های طرح های متداول و جدید، جهت بررسی منشأ برهمکنش ها در کمپلکس F2@C60 مورد استفاده قرار گرفته اند. در طرح متداول تقسیم بندی انرژی ، انرژی های جنبشی غیربرهمکنشی، الکتروستاتیک و تبادلی – همبستگی به عنوان اجزای اصلی ایفای نقش می کنند، در حالیکه در طرح جدید انرژی الکترونی کل به مؤلفه های فضایی، الکتروستاتیک و کوانتومی تفکیک می شود. ما دریافتیم که در توافق با یافته های اخیر حالت سه تایی سیستم متشکل از اجزای باردار-F2 و +C60 که بصورت +F2-@C60 نشان داده می شود پایدارترین سیستم مورد مطالعه می باشد. نتایج نشان می دهند که مؤلفه های انرژی حاصل از هر دو طرح می توانند نقش های متفاوتی در پایداری و یا ناپایداری سیستم ها داشته باشند. بررسی های دقیق تر نشان می دهند که انرژی جنبشی غیربرهم کنشی از طرح متداول، انرژی فضایی از طرح جدید و انرژی الکتروستاتیک که بین هر دو طرح مشترک است سهم های قابل توجه ای در انرژی برهمکنش و پایداری سیستم +F2-@C60 دارند. همبستگی هایی منطقی بین انرژی های برهم کنش و مؤلفه های حاصل از هریک از دو طرح نیز مشاهده گردید. پرونده مقاله

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9 - Numerical Study of Microbeam with Geometric Discontinuity Under Electrostatic Load using Strain Gradient Theory
Hadi Hamidizadeh Mahmoud Mousavi Mashhadi Younes Mohammadi

In this work, the pull in analysis of microbeam with geometric discontinuity for two different boundary conditions has been investigated. Boundary conditions are considered as Clamped-Free (CF) and Clamped-Clamped (CC). The governing equations are transformed into non-d چکیده کامل

In this work, the pull in analysis of microbeam with geometric discontinuity for two different boundary conditions has been investigated. Boundary conditions are considered as Clamped-Free (CF) and Clamped-Clamped (CC). The governing equations are transformed into non-dimensional form and then solved using Differential Quadrature method (DQ). The conductive polymer length scale parameter was also obtained. The effects of different parameters and pull in voltage on microbeam are studied. Most of the microbeams analyzes were made of Gold, Nickel or Silicon, but we used variety of conductive polymers in this paper. The results show that conductive polymer microbeams can be a suitable substitute for expensive metals. The results can be used to design and improve the performance of Micro-Electromechanical System (MEMS) devices. پرونده مقاله

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10 - Mechanical Behavior of an Electrostatically-Actuated Microbeam under Mechanical Shock
M Fathalilou A Motallebi H Yagubizade Gh Rezazadeh K Shirazi Y Alizadeh

In this paper static and dynamic responses of a fixed-fixed microbeam to electrostatic force and mechanical shock for different cases have been studied. The governing equations whose solution holds the answer to all our questions about the mechanical behavior is the non چکیده کامل

In this paper static and dynamic responses of a fixed-fixed microbeam to electrostatic force and mechanical shock for different cases have been studied. The governing equations whose solution holds the answer to all our questions about the mechanical behavior is the nonlinear elasto-electrostatic equations. Due to the nonlinearity and complexity of the derived equations analytical solution are not generally available; therefore, the obtained differential equations have been solved by using of a step by step linearization method (SSLM) and a Galerkin based reduced order model. The pull-in voltage of the structure and the effect of shock forces on the mechanical behavior of undeflected and electrostatically deflected microbeam have been investigated. The proposed models capture the other design parameters such as intrinsic residual stress from fabrication processes and the nonlinear stiffening or stretching stress due to beam deflection. پرونده مقاله

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11 - Effect of Electric Potential Distribution on Electromechanical Behavior of a Piezoelectrically Sandwiched Micro-Beam
A Shah-Mohammadi-Azar G Rezazadeh R Shabani

The paper deals with the mechanical behavior of a micro-beam bonded with two piezoelectric layers. The micro-beam is suspended over a fixed substrate and undergoes the both piezoelectric and electrostatic actuation. The piezoelectric layers are poled through the thickne چکیده کامل

The paper deals with the mechanical behavior of a micro-beam bonded with two piezoelectric layers. The micro-beam is suspended over a fixed substrate and undergoes the both piezoelectric and electrostatic actuation. The piezoelectric layers are poled through the thickness and equipped with surface electrodes. The equation governing the micro-beam deflection under electrostatic pressure is derived according to Euler-Bernoulli beam theory and considering the voltage applied to the piezoelectric layers and Maxwell’s equations for the two dimensional electric potential distribution. The obtained nonlinear equation solved by step by step linearization method and Galerkin weighted residual method. The effects of the electric potential distribution and the ratio of the piezoelectric layer thickness respect to the elastic layer thickness on the mechanical behavior of the micro-beam are investigated. The obtained results are compared with the results of a model in which electric potential distribution is not considered. پرونده مقاله

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12 - Dynamic Characteristics and Vibrational Response of a Capacitive Micro-Phase Shifter
M Fathalilou M Sadeghi S Afrang G Rezazadeh

The objective of this paper is to control the phase shifting by applying a bias DC voltage and changing the mechanical characteristics in electrostatically-actuated micro-beams. This problem can be more useful in the design of micro-phase shifters, which has not general چکیده کامل

The objective of this paper is to control the phase shifting by applying a bias DC voltage and changing the mechanical characteristics in electrostatically-actuated micro-beams. This problem can be more useful in the design of micro-phase shifters, which has not generally been investigated their mechanical behavior. By presenting a mathematical modeling, Galerkin-based step by step linearization method (SSLM) and Galerkin-based reduced order model have been used to solve the governing static and dynamic equations, respectively. The equilibrium positions or fixed pints of the system have been determined and the calculated static and dynamic pull-in parameters have been validated by previous experimental and theoretical results and a good agreement has been achieved. The frequency response of the system has been studied and illustrated that changing applied bias DC voltage affects the resonance frequency and maximum amplitude of the system vibrations. Then, phase diagram of the system for various damping ratio and excitation frequencies has been gained. It has been shown that by changing the bias DC voltage applied on the electrostatically-actuated micro-beam, which can be used as a varactor in phase shifter circuit, the stiffness of the micro-beam changes and consequently the phase shifting can be controlled. Finally, effect of the geometrical and mechanical properties of the micro-beam on the value of the phase shifting has been studied. پرونده مقاله

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13 - Study Of Thermoelastic Damping in an Electrostatically Deflected Circular Micro-Plate Using Hyperbolic Heat Conduction Model
G Rezazadeh S Tayefeh-rezaei A Saeedi Vahdat V Nasirzadeh

Thermoelastic damping (TED) in a circular micro-plate resonator subjected to an electrostatic pressure is studied. The coupled thermo-elastic equations of a capacitive circular micro plate are derived considering hyperbolic heat conduction model and solved by applying G چکیده کامل

Thermoelastic damping (TED) in a circular micro-plate resonator subjected to an electrostatic pressure is studied. The coupled thermo-elastic equations of a capacitive circular micro plate are derived considering hyperbolic heat conduction model and solved by applying Galerkin discretization method. Applying complex-frequency approach to the coupled thermo-elastic equations, TED is obtained for different ambient temperatures. Effects of the geometrical parameters on TED and the critical thickness are investigated. Furthermore, the effect of applied bias DC voltage on TED for an electrostatically deflected micro-plate is also investigated. پرونده مقاله

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14 - Thermo-elastic Damping in a Capacitive Micro-beam Resonator Considering Hyperbolic Heat Conduction Model and Modified Couple Stress Theory
M Najafi G Rezazadeh R Shabani

In this paper, the quality factor of thermo-elastic damping in an electro-statically deflected micro-beam resonator has been investigated. The thermo-elastic coupled equations for the deflected micro-beam have been derived using variational and Hamilton principles based چکیده کامل

In this paper, the quality factor of thermo-elastic damping in an electro-statically deflected micro-beam resonator has been investigated. The thermo-elastic coupled equations for the deflected micro-beam have been derived using variational and Hamilton principles based on modified couple stress theory and hyperbolic heat conduction model. The thermo-elastic damping has been obtained discretizing the governing equations over spatial domain and applying complex frequency approach. The effects of the applied bias DC voltage, playing simultaneously role of an external force and softening parameter, on the quality factor have been studied. The obtained results of the modified couple stress and classic theories are compared and the effects of the material internal length-scale parameter on the differences between results of two theories have been discussed. In addition, the effects of different parameters such as beam length and ambient temperature on the quality factor have been studied. پرونده مقاله

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15 - بررسی تغییر مکان استاتیکی وابسته به اندازه نانولوله تحت نیروی الکترواستاتیک با شرایط مرزی مختلف
عباس زندی باغچه مریم سید علی موسوی

در مطالعه حاضر، تحلیل تغییر مکان استاتیکی وابسته به اندازه نانولوله تحت نیروی الکترواستاتیک با در نظر گرفتن اثرات لایه سطحی و شرایط مرزی مختلف بررسی شده است. نتایج این بررسی برای چهار شرایط مرزی مختلف، دوسرمفصل، دوسرگیردار، گیردار-مفصل و گیردار- آزاد به‌دست آمده است. هم چکیده کامل

در مطالعه حاضر، تحلیل تغییر مکان استاتیکی وابسته به اندازه نانولوله تحت نیروی الکترواستاتیک با در نظر گرفتن اثرات لایه سطحی و شرایط مرزی مختلف بررسی شده است. نتایج این بررسی برای چهار شرایط مرزی مختلف، دوسرمفصل، دوسرگیردار، گیردار-مفصل و گیردار- آزاد به‌دست آمده است. همچنین نانولوله تحت میدان مغناطیس، تحریک الکترواستاتیک نیروی مکانیکی و حرارتی است. در این بررسی معادلات حاکم بر حرکت با استفاده از تئوری ارینگن حاصل شده و این معادله با استفاده از روش عددی مانده وزن‌دار محاسبه می‌شود. همچنین سرعت سیال، پارامتر مقیاس طول، میدان مغناطیس، ولتاژ الکترواستاتیک، اثرات لایه سطحی و شرایط مرزی مختلف بر تغییر مکان استاتیکی در این پژوهش بررسی می‌شود. نهایتا صحت نتایج حاصله با مقایسه آن‌ها با نتایج حاصل از روش‌های عددی در پژوهش‌های قبلی مورد بررسی قرار گرفته و مطابقت خوبی بین کار حاضر و مطالعات پیشین دیده شده است. با توجه به نتایج مشخص شد که افزایش مقادیر مختلف اثرات لایه سطحی موجب افزایش سفتی سیستم می‌گردد و با افزایش سرعت سیال تغییر مکان استاتیکی افزایش می‌یابد. از سویی دیگر مشاهده گردید که افزایش پارامتر مقیاس طول موجب افزایش تغییر مکان استاتیکی و کاهش سفتی سیستم می‌شود. پرونده مقاله

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16 - میکروفن خازنی با اندازه کوچک و حساسیت بالا با به کار گیری دیافراگم دایروی با مرکز ثابت
نسترن نادمی جواد کرمدل

در این مقاله، یک میکروفن خازنیMEMS جدید تک تراشه بر روی ویفر سیلیکونی با کمینه کردن اندازه و کاهش استحکام مکانیکی با استفاده از دیافراگم دایروی با مرکز ثابت پیشنهاد شده است. در میکروفن پیشنهادی دیافراگم شامل تعدادی حفره می‌باشد که موجب عبور هوا در شکاف مابین صفحه پشتی و چکیده کامل

در این مقاله، یک میکروفن خازنیMEMS جدید تک تراشه بر روی ویفر سیلیکونی با کمینه کردن اندازه و کاهش استحکام مکانیکی با استفاده از دیافراگم دایروی با مرکز ثابت پیشنهاد شده است. در میکروفن پیشنهادی دیافراگم شامل تعدادی حفره می‌باشد که موجب عبور هوا در شکاف مابین صفحه پشتی و دیافراگم می‌شود و به این ترتیب میرائی مربوط به صدا را در میکروفن کاهش می‌دهد. ‌تازگی این روش، ایجاد میکروفن دایروی با مرکز ثابت می‌باشد که قطر دیافراگم کمتر از میکروفن خازنی مرسوم به دست می‌آید. ابتدا تحلیل مکانیکی روی دیافراگم میکروفن انجام می‌گیرد تا ولتاژ کششی به دست آید. ولتاژ کششی میکروفن دایروی پیشنهادی 14 ولت می‌باشد. با توجه به ولتاژ کششی بدست آمده٬ ولتاژ بایاس به میکروفن اعمال شده و پارامترهای مختلف مانند ظرفیت خازنی و حساسیت اندازه‌گیری شد. با توجه به نتایج شبیه‌سازی کامسول (COMSOL)، میکروفن پیشنهادی با دیافراگم به قطر 400 میکرومتر و ضخامت 5/1 میکرومتر، حساسیت‌ 23- دسی‌بل را نشان داد. در مقایسه با کارهای قبلی، میکروفن پیشنهادی با ولتاژ تغذیه کمتر عملکرد فرکانسی بهتر و حساسیت بیشتری را برای سنس نمودن صدا عرضه می‌کند پرونده مقاله

دسترسی آزاد مقاله

17 - Design, Simulation and Prototype Construction of a Pulsed Power Source for Use in Electrostatic Precipitators
Mohammad Reza Memar Amir Baktash

Among the common structures of filters, electrostatic filters have been very important in the indu stry due to their various advantages. Pollutant separation in these filters happens by charging them and absorbing them in the electric field. Using a high-amplitude dc vo چکیده کامل

Among the common structures of filters, electrostatic filters have been very important in the indu stry due to their various advantages. Pollutant separation in these filters happens by charging them and absorbing them in the electric field. Using a high-amplitude dc voltage to create a strong field and as a result discharging the corona and charging the pollutant particles are the basis of this sys tem. However, the use of pulsed voltages with high amplitude can bring better efficiency and lower energy consumption. For this reason, in this article, a pulsed voltage source for starting an ele ctrostatic filter is investigated. The existing pulse structures have been investigated and by combining two of them, a new structure including the energy storage capacitor network and a magnetic switch to produce the required pulse has been presented. In this structure, a saturable inductor plays the role of a switch, which can overcome the voltage limitations of semiconductor switches and cover any voltage level. The proposed structure is analyzed and simulated for a specific example. پرونده مقاله

دسترسی آزاد مقاله

18 - 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 Mbarki

10.22034/jchr.2021.1910282.1189

The 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), چکیده کامل

The 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. پرونده مقاله

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