Efficient prediction of nucleus independent chemical shifts for polycyclic aromatic hydrocarbons
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: Physical Chemistry Chemical Physics
سال: 2020
ISSN: 1463-9076,1463-9084
DOI: 10.1039/d0cp01705a