Citation: Zheng Guo Huang, Li Zhou, En Cui Yang. A density functional theoretical studies on the structures and aromaticities of (CH)_n(BCO)_6-n (n=0-6)[J]. Chinese Chemical Letters, ;2008, 19(11): 1383-1386. doi: 10.1016/j.cclet.2008.07.025 shu

A density functional theoretical studies on the structures and aromaticities of (CH)_n(BCO)_6-n (n=0-6)

a Chemistry and Life Science College, Tianjin Normal University, Tianjin 300387, China;
b Department of Chemistry & Chemical Engineering, Zaozhuang University, Zaozhuang 277160, China

Received Date: 20 March 2008

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.
- NICS,
- Aromaticity,
- Density functional theory,
- Boron carbonyl compound
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