σ-Aromaticity in Hexa-Group 16 Atom-Substituted Benzene Dications: A Theoretical Study
作者： Miho Hatanaka , Masaichi Saito , Masahiro Fujita , Keiji Morokuma
DOI: 10.1021/JO500098H
关键词: Crystallography 、 Character (mathematics) 、 Atom 、 Atomic orbital 、 Benzene 、 Molecule 、 Aromaticity 、 Group (periodic table) 、 Molecular orbital 、 Computational chemistry 、 Chemistry
摘要: C6I62+ has been reported to have a σ-aromatic character since removal of two σ anti-bonding electrons localized on iodines results in fulfilling Huckel (4n+2) rules for I62+ as well C6 parts. To search molecules possessing similar character, hexa-group 16 atom-substituted benzene dications C6(ChH)62+ (Ch = S, Se, Te) and their derivatives are examined aromatic by using nucleus-independent chemical shift (NICS). For these dications, which replaced group atoms, negative NICS values larger magnitude than found when orbital atoms is unoccupied. clarify the origin large values, they decomposed into individual molecular orbitals. It shown that both π bonding orbitals Se6 or Te6 contribute indicating aromaticity substantial characters. Aromaticity gr...
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