Multidimensionality of delocalization indices and nucleus-independent chemical shifts in polycyclic aromatic hydrocarbons II: Proof of further nonlocality
نویسندگان
چکیده
منابع مشابه
Multidimensionality of delocalization indices and nucleus-independent chemical shifts in polycyclic aromatic hydrocarbons II: Proof of further nonlocality
In a recent contribution, we examined the effect of 10- and 14-center circuits on the nucleus-independent chemical shifts NICSs using multicenter bond indices (MCBIs) (Fias et al., J Comput Chem 2008, 29, 358). In this study, the nonlocal contributions to the NICS are further investigated for a larger set of polycyclic aromatic hydrocarbons (PAHs). To achieve this, the NICSs are predicted using...
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ژورنال
عنوان ژورنال: Journal of Computational Chemistry
سال: 2010
ISSN: 0192-8651,1096-987X
DOI: 10.1002/jcc.21520