✦ LIBER ✦

SCF AB initio study of the protonation of the peptide bond

✍ Scribed by Alberte Pullman

Publisher: Elsevier Science
Year: 1973
Tongue: English
Weight: 365 KB
Volume: 20
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(73)85210-8

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✦ Synopsis

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. None of these effects appexs upable to reverse the prediction made on the basis of electrostatic potentials pointing to the oxygen atom as ths primary protonation site.

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