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- W2063014657 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 cm−1 due to the intramolecular C–H⋯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." @default.
- W2063014657 created "2016-06-24" @default.
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- W2063014657 date "2010-01-01" @default.
- W2063014657 modified "2023-09-30" @default.
- W2063014657 title "DFT prediction of anomalously large blue shift of the C–H stretching frequency in 2-vinyloxypyridine and -quinoline due to the intramolecular C–H···N hydrogen bonding" @default.
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- W2063014657 doi "https://doi.org/10.1016/j.theochem.2009.10.004" @default.
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