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Ab initio study of the protonation and the tautomerism of the 7-aminopyrazolopyrimidine molecule

✍ Scribed by Orozco, Modesto; Canela, Enric I.; Mallol, Josefa; Lluis, Carme; Franco, Rafael


Book ID
125493678
Publisher
American Chemical Society
Year
1990
Tongue
English
Weight
544 KB
Volume
55
Category
Article
ISSN
0022-3263

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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