نتایج جستجو برای: Frontier orbital analysis

تعداد نتایج: 2868458  

Farzaaneh Zaarei Fatemeh Ebrahimi Shaghaghi Rahimeh Rasouli Reza Ghiasi,

In this article, the optimized geometry, IR and UV spectra, frontier orbital analysis, natural bond orbital (NBO) analyses, and thermodynamic parameters of pomalidomide were investigated. The calculated structural parameters and stretching frequencies values are compared with experimentalvalues of the investigated compound. Also, the relations of the thermodynamic functions vs.temperatures were...

Nooshin Parseh Reza Ghiasi

Oxaliplatinium is an anticancer drug, used in chemotherapy. To investigate the oxaliplatinium structure based on frontier orbital analysis, thermodynamic analysis and natural bond orbital (NBO) theory is the main objective of the present research. The calculated HOMO and LUMO energies show that charge transfer occurs within molecule. The NBO charges, the values of electric dipole moment (µ) of ...

Ali Peikari Reza Ghiasi

A study of the [C6 H6 Ir(PH3 )3 ]+ iridatropylium cation structure based on frontier orbital analysis, thermodynamic analysis, and natural bond orbital (NBO) theory is the main aim of the present research. Also, HOMO, LUMO energies, hardness, electrophilicity and chemical potential were calculated. Structural analysis indicated the optimized geometry shows a good agreement with the experimental...

Morteza Zaman Fashami Reza Ghiasi,

The 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 ...

Journal: :journal of physical and theoretical chemistry 0
reza ghiasi - morteza zaman fashami -

the 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...

Journal: :iranian chemical communication 0
reza ghiasi 1department of chemistry, faculty of science, east tehran branch, islamic azad university, qiam dasht, tehran, iran amir hossein hakimiounb young researchers and elites club, north tehran branch, islamic azad university, tehran, iran

equilibrium geometry, electronic structures, and vibrational modes of cob8- were investigated in the pbepbe/6-311+g(d,p) level of theory. the nucleus independent chemical shift (nics) analysis and magnetizability values were used for studying of aromaticity in cob8-. the effects of different solvents on the structure and frontier orbital energies were calculated using the polarizable continuum ...

2008
Guang-Hua Liu

Formulas governing fixed orbital hardnesses and their relation to the hardness kernel are derived. It is shown how the orbital hardness matrix and its inverse matrix, the orbital softness matrix, may thus be directly calculated, and then the total chemical hardness, softness, and electronegativity of a molecular species. These quantities are calculated for the molecule HCN, using Dirac exchange...

Journal: :Organic letters 2006
Gang Cheng Fabien P Boulineau Siong-Tern Liew Qicun Shi Paul G Wenthold Alexander Wei

The high facioselectivity in the epoxidation of 4-deoxypentenosides (4-DPs) by dimethyldioxirane (DMDO) correlates with a stereoelectronic bias in the 4-DPs' ground-state conformations, as elucidated by polarized-pi frontier molecular orbital (PPFMO) analysis.

Journal: :Journal of Cancer Research and Therapeutics 2015

Amir Hossein Hakimiounb Reza Ghiasi,

Equilibrium geometry, electronic structures, and vibrational modes of CoB8- were investigated in the PBEPBE/6-311+G(d,p) level of theory. The nucleus independent chemical shift (NICS) analysis and magnetizability values were used for studying of aromaticity in CoB8-. The effects of different solvents on the structure and frontier orbital energies were calculated using the polarizable continuum ...

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