Open AccessA Theoretical Study of the Site of Protonation of Formamide Using Non-empirical LCAO-MO-SCF Calculations
Author(s) -
Alan C. Hopkinson,
Imre G. Csizmadia
Publication year - 1973
Publication title -
canadian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.323
H-Index - 68
eISSN - 1480-3291
pISSN - 0008-4042
DOI - 10.1139/v73-215
Subject(s) - protonation , chemistry , formamide , tautomer , computational chemistry , molecular orbital , proton , stereochemistry , organic chemistry , molecule , ion , physics , quantum mechanics
Molecular orbital calculations are used to show that O-protonated formamide is more stable than its N-protonated tautomer by 6.2 kcal/mol. The computed proton affinity of formamide (assuming O-protonation) is computed to be 254.8 kcal/mol.
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