Theoretical studies on the structures,properties, and aromaticities of fluorinated arsabenzenes |
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| Authors: | R. Ghiasi M. Monajjemi E. E. Mokarram P. Makkipour |
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| Affiliation: | (1) Department of Chemistry, East Tehran Branch (Ghiam Dasht), Islamic Azad University, Tehran, Iran;(2) Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran;(3) Department of Chemistry, Shahr-e-Rey Branch, Islamic Azad University, Tehran, Iran |
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| Abstract: | The electronic structures and properties of the fluorinated arsabenzenes series have been investigated using the basis set 6–311+G(d,p) and hybrid density functional theory. The basic measures of aromatic character derived from molecular orbitals and magnetic criteria (anisotropic susceptibilities and nucleus-independent chemical shifts) are considered. The energy criteria suggest that the F3, F36, H36, and H3 isomers are the most stable isomers in the mono-, di-, tri-, and tetrafluorinated species, respectively. Analysis of χaniso and the HOMO-LUMO gaps showed that these were not compatible with NICS data. The NICS values show that aromaticity is greater in the fluorinated derivatives. |
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| Keywords: | arsabenzene fluorinated aromatics aromaticity NICS B3LYP GIAO CSGT |
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