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NMR of hydrogen bonding in cold-shock protein A and an analysis of the influence of crystallographic resolution on comparisons of hydrogen bond lengths

✍ Scribed by Andrei T. Alexandrescu; Doug R. Snyder; Frits Abildgaard


Book ID
111753234
Publisher
Cold Spring Harbor Laboratory Press
Year
2001
Tongue
English
Weight
164 KB
Volume
10
Category
Article
ISSN
0961-8368

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The C=O bond length and fc=o,c=o, the corresponding harmonic stretching force constant, are calculated ab initio using the 4-31G basis set (augmented by polarization functions on the sulfur and chlorine) with full geometry optimization for the monosubstituted carbonyl compounds RCHO, where R = H, CH