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;
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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.
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页码：1614 / 1618
页数：4
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