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Non-empirical valence bond calculation of hydrogen bond energy in polypeptides

✍ Scribed by Shiro Takashima

Publisher: Wiley (John Wiley & Sons)
Year: 1972
Tongue: English
Weight: 463 KB
Volume: 11
Category: Article
ISSN: 0006-3525
DOI: 10.1002/bip.1972.360110910

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✦ Synopsis

Abstract

An approximate ab‐initio valence bond calculation of hydrogen bond energy was carried out and the results are discussed. The total bond energy of a simplified NH…O structure is calculated for various NH and N…O distances and the potential energy profiles are obtained. The hydrogen bond energy, ie, the delocalization energy gained by the formation of one hydrogen bond is found to be 8.7–12.0 kcal/mole. The potential energy is characterized by a deep minimum at 1.6–1.8 a.u. from the nitrogen and the second trough is found to be considerably higher than the first.

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