Computational study of gas-phase molecular structure and substitution effects in para-substituted nickelabenzenes (p-XC5H4)Ni(CO)2F

被引：0

作者：

Amir Hossein Hakimioun

Peymaneh Makkipour

Hossein Ghiasi

Hoda Pasdar

机构：

[1] Islamic Azad University,Young & Elite Researchers Club, North Tehran Branch

[2] Islamic Azad University,Department of Chemistry, East Tehran Branch

[3] Islamic Azad University,Department of Mathematics, East Tehran Branch

[4] Islamic Azad University,Faculty of Chemistry, North Tehran Branch

来源：

Russian Journal of Physical Chemistry A | 2015年 / 89卷

关键词：

nickelabenzene complex; substitution effect; frontier orbitals; aromaticity;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

The structure and properties of nickelabenzene complex were examined by the Modified Perdew-Wang Exchange and Correlation method (mpw1pw91). The para-substitutions effect on the structure, frontier orbital energies, aromaticity and electronic spectra has been studied. Nucleus independent chemical shift (NICS) values show that these species are aromatic. Time dependent density functional theory (TD-DFT) was used to calculate the energy, oscillator strength and absorption maxima wavelength (λmax) of various electronic transitions and their nature within molecules.

引用

页码：1614 / 1618

页数：4

共 35 条

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Hakimioun, Amir Hossein
Makkipour, Peymaneh
Ghiasi, Hossein
Pasdar, Hoda
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 2015, 89 (09) : 1614 - 1618
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[4] Secondary bonding in para-substituted diphenyltellurium dichlorides (p-XC6H4)2TeCl2 (X = H, Me, MeO) probed by 125Te MAS NMR spectroscopy.: Crystal and molecular structure of (p-MeC6H4)2TeCl2
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