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Hydrogen Bond versus Polar Effects: An Ab Initio Analysis on n → π* Absorption Spectra and N Nuclear Shieldings of Diazines in Solution

✍ Scribed by Mennucci, Benedetta

Book ID
126908636
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
103 KB
Volume
124
Category
Article
ISSN
0002-7863

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## Abstract Density functional theory combined with the polarizable continuum model (PCM) and continuous set of gauge transformations method is applied to investigate the effects of solvent polarity on the nitrogen NMR shieldings of __N__, __N__‐dimethylacetamidine. Hydrogen bonding effects on shie