نتایج جستجو برای: نمودار homo lumo

تعداد نتایج: 20400  

Clusters play important role for understanding and transferring microscopic to macroscopic properties.Geometric and electron properties of Small nickel clusters up to the tetramer has been investigated by Density Functional Theory (DFT). Raising the number of nickel clusters atoms were indicated decreasing the average equilibrium (Ni-Ni) distance of atoms and also the binding energy of per atom...

ژورنال: شیمی کاربردی 2016
زهره رحیمی اهر لیلی رحیمی اهر,

در این تحقیق، گاف انرژی HOMO-LUMO، قطبش­پذیری، پارامترهای ساختاری، جرم مولکولی، سختی، پتانسیل شیمیایی و شاخص الکتروندوستی ترانس- سینامالدهید یکی از مواد موثره دارچین در فاز گازی و در حلال­های اتانول، استون و دی کلرومتان محاسبه شده است. محاسبات با استفاده از نظریه تابعی دانسیته با روش B3LYP و با مجموعه پایه­­های 6-311G+(d,p) و DGDZVP بر روی ترکیب انجام شده است. مطابق محاسبات انجام شده گاف انرژی ...

Journal: :Global Journal of Engineering and Technology Advances 2021

In this paper, the possible interactions between cisplatin Cl2H6N2Pt as an anticancer drug and gallium nitride (Ga12N12) nanocage have been investigated using DFT/b3lyp/lanl2dz(d,p) level of theory. Three different orientations were used to mimic adsorbed on Ga12N12. To investigate interaction mechanism two components, adsorption energies thermodynamic parameters, electronic properties such orb...

Journal: : 2022

In this study, the Schiff base 4-(((1H-imidazol-2-yl)methylene)amino)phenol (3) has been synthesized and structure of compound was characterized by elemental analysis, FTIR, 1H NMR, 13C NMR UV-Vis spectroscopic techniques. Correlation theoretical experimental spectroscopy data examined. The acidity constant calculated using PM6 method in MOPAC2012 program at gas liquid phases 25 °C. Basically c...

Journal: :Molecules 2009
Zhen-Ting Du Ru Liu Jun-Ru Wang An-Pai Li

(E,E)-1,4-bis(4'-aminostyryl)-2,5-bis(octyloxy)-benzene (6) and its derivative (E,E)-1,4-bis(4'-acetamidostyryl)-2,5-bis(octyloxy)-benzene (7) were synthesized and characterized after alkylation, bromomethylation, Horner-Emmons reaction and reduction from hydroquinone. In order to gain more molecular electronic data, HOMO and LUMO of compound 6 have been calculated by Gaussian 03 W.

Journal: :Chemical communications 2013
Sandeep B Mane Jyun-Yu Hu Yu-Cheng Chang Liyang Luo Eric Wei-Guang Diau Chen-Hsiung Hung

Oxasmaragdyrin boron complexes were prepared and applied in DSSCs. The HOMO-LUMO energy gap analyses and theoretical calculations revealed that these expanded porphyrins are ideal sensitizers for DSSCs. A device containing oxasmaragdyrin-BF2 as the sensitizer achieves an energy conversion efficiency of 5.7%.

Journal: :Journal of The Chilean Chemical Society 2021

For employing computational tools for drug discovery in the area of medicinal chemistry by carbohydrates, methyl α-D-glucopyranoside and its ten acylated derivatives have picked up. At first, HOMO, LUMO, energy gap been obtained DFT method, as well chemical reactivity global descriptors, such softness, electron affinity, ionization potential, electronegativity, hardness, electrophilicity index...

2014
Kazunari Yoshizawa

We have developed a chemical way of thinking about electron transport in molecules in terms of frontier orbital theory [1-4]. The phase and amplitude of the HOMO and LUMO of πconjugated molecules determine the essential properties of their electron transport. By considering a close relationship between Green’s function and the molecular orbital, we derived an orbital rule that would help our ch...

Journal: :Physical chemistry chemical physics : PCCP 2013
Uppula Purushotham G Narahari Sastry

Elaborate and exhaustive first principles calculations were carried out to screen the novel properties of a series of acene fused buckybowls. The acene fused compounds exhibit hole transport property due to their higher electron injection and lower hole transport barrier relative to the work function potential of Au electrodes. The higher HOMO and lower LUMO energy levels suggest lower hole and...

Journal: :The Journal of chemical physics 2012
Randa Reslan Kenneth Lopata Christopher Arntsen Niranjan Govind Daniel Neuhauser

We use time-dependent density functional theory and time-dependent ZINDO (a semi-empirical method) to study transfer of an extra electron between a pair of pentacene molecules. A measure of the electronic transfer integral is computed in a dynamic picture via the vertical excitation energy from a delocalized anionic ground state. With increasing dimer separation, this dynamical measurement of c...

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