Издательство СО РАН

Издательство СО РАН

Адрес Издательства СО РАН: Россия, 630090, а/я 187
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Поиск по журналу

Журнал структурной химии

2008 год, номер 4

THEORETICAL STUDIES ON THE STRUCTURES, PROPERTIES, AND AROMATICITIES OF FLUORINATED ARSABENZENES

R. Ghiasi, M. Monajjemi, E.E. Mokarram, P. Makkipour
Ключевые слова: arsabenzene, fluorinated aromatics, aromaticity, NICS, B3LYP, GIAO, CSGT
Страницы: 628-632

Аннотация

The electronic structures and properties of the fluorinated arsabenzenes series have been investigated using the basis set 6311+G(d,p) and hybrid density functional theory. Basic measures of aromatic character derived from molecular orbitals and magnetic criteria (anisotropic susceptibilities and nucleus-independent chemical shift) are considered. Energetic criteria suggest that F3, F36, H36 and H3 isomers are the most stable isomers in the mono, di–, tri– and tetra–fluorinated species, respectively. Analysis of χaniso and the HOMO–LUMO gaps are not compatible with the NICS results. The NICS values show that aromaticity is greater in the fluorinated derivatives.