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

作者：Huang Zheng Guo^*; Zhou Li; Yang En Cui

来源：Chinese Chemical Letters, 2008, 19(11): 1383-1386.

DOI：10.1016/j.cclet.2008.07.025

• NICS
• Aromaticity
• Density functional theory
• Boron carbonyl compound

Density functional theoretical calculations have been made on the electronic structure of (CH)(n)(BCO)(6-n) (n = 0-6) at B3LYP/6311 + 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.

• 出版日期2008-11
• 单位天津师范大学; 枣庄学院