A density functional theoretical studies on the structures and aromaticities of (CH) n (BCO) 6− n ( n = 0–6)

Density functional theoretical calculations have been made on the electronic structure of (CH) n (BCO) 6− n ( n = 0–6) at B3LYP/6-311 + G(d) level. The nuclear-independent chemical shifts (NICS) values calculated using the gauge-including atomic orbitals (GIAO) method were used to assess on the arom...

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Bibliographic Details
Published in:Chinese chemical letters 2008-11, Vol.19 (11), p.1383-1386
Main Authors: Huang, Zheng Guo, Zhou, Li, Yang, En Cui
Format: Article
Language:English
Subjects:
Aromaticity
Boron carbonyl compound
Density functional theory
NICS
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Summary:Density functional theoretical calculations have been made on the electronic structure of (CH) n (BCO) 6− n ( n = 0–6) at B3LYP/6-311 + G(d) level. The nuclear-independent chemical shifts (NICS) values calculated using the gauge-including atomic orbitals (GIAO) method were used to assess on the aromaticities of these molecules. The results shows that (CH) n (BCO) 6− n ( n = 0–6) species are aromatic.
ISSN:1001-8417
1878-5964
DOI:10.1016/j.cclet.2008.07.025