期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 29, 期 3, 页码 358-366出版社
JOHN WILEY & SONS INC
DOI: 10.1002/jcc.20794
关键词
aromaticity; local-aromaticity; generalized population analysis; NICS; chemical bond
The aromaticity and local-aromaticity of a large set of polycyclic aromatic hydrocarbons (PAHs) is studied using multicenter delocalization indices from generalized population analysis and the popular nucleus independent chemical shift (NICS) index. A method for the fast computation of the NICS values is introduced, using the so-called pseudo-pi-method. A detailed examination is made of the multidimensional nature of aromaticity. The lack of a good correlation between the NICS and the multicenter delocalization indices is reported and the grounds discussed. It is shown through a thorough statistical analysis that the NICS values arise not only from local aromaticity of the benzenoid rings, but also from other circuits. It is shown that the NICS indices do not reveal the individual aromatic nature of a specific ring, contrary to the delocalization indices. (C) 2007 Wiley Periodicals, Inc.
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