Computational study of gas-phase molecular structure and substitution effects in para-substituted nickelabenzenes (p-XC5H4)Ni(CO)2F
| Autor: | Peymaneh Makkipour, Hoda Pasdar, Hossein Ghiasi, Amir Hossein Hakimioun |
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| Rok vydání: | 2015 |
| Předmět: |
Oscillator strength
Chemistry Aromaticity Time-dependent density functional theory Spectral line Computational chemistry Atomic electron transition Physics::Atomic and Molecular Clusters Molecule Physical chemistry Substitution effect Physics::Chemical Physics Physical and Theoretical Chemistry Absorption (chemistry) |
| Zdroj: | Russian Journal of Physical Chemistry A. 89:1614-1618 |
| ISSN: | 1531-863X 0036-0244 |
| DOI: | 10.1134/s0036024415090034 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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