Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5416872 | Journal of Molecular Structure: THEOCHEM | 2010 | 5 Pages |
Abstract
B3LYP/++6-311G(2d,p) calculations predict that the vinyl group C-H stretching frequency in 2-vinyloxypyridine and -quinoline is blue shifted by as much as 60-70 cmâ1 due to the intramolecular C-Hâ¯N hydrogen bond. The blue shift is accompanied by a two-fold enhancement of the C-H absorption band intensity, this behavior being counter to the typical intermolecular hydrogen bonding effects.
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Authors
Andrei V. Afonin, Alexander V. Vashchenko,