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Ab initio studies of hydrogen bonding between peptide units. IV. The mutual orientations of the peptide planes

✍ Scribed by H. Berthod; A. Pullman

Publisher
Elsevier Science
Year
1972
Tongue
English
Weight
256 KB
Volume
14
Category
Article
ISSN
0009-2614

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SCF AB initio study of the protonation o
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✍ Alberte Pullman πŸ“‚ Article πŸ“… 1973 πŸ› Elsevier Science 🌐 English βš– 365 KB

The polarization (energy lowering, electronic displacements and induced dipoles) and cbargr-transfer effects are separately computed for the approach of a proton in various directions towards formamide, and the further effect of the geometrical deformations of the attacked molecule is established. N

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## Abstract The nonplanarity of a peptide unit has been studied by the __ab initio__ method (GAUSSIAN 76) considering both the pyramidal structure of nitrogen and the variation of the Ο‰ angle for the __N__‐methyl‐acetamide and __N__‐ethyl‐acetamide in their __cis__ and __trans__ conformations. Seve