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Conformational study of protonated, neutral, and deprotonated formamide
Author(s) -
Zielinski Theresa Julia,
Poirier Raymond Alcide,
Peterson Michael Roy,
Csizmadia Imre G.
Publication year - 1982
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540030405
Subject(s) - protonation , chemistry , deprotonation , formamide , saddle point , computational chemistry , proton affinity , proton , crystallography , stereochemistry , geometry , organic chemistry , physics , ion , mathematics , quantum mechanics
Abstract Neutral, protonated, and deprotonated formamide isomers were studied at the 3‐21G SCF level with complete geometry optimization. Ten stable structures, ten first‐order saddle points, and three second‐order saddle points (conformational maxima) are reported. [Total energies are reported in hartrees (1 hartree = 627.51 kcal/mol = 2625.5 kJ/mol) and energy differences are reported in kJ/mol (1 kJ/mol = 0.239 kcal/mol).] Rotational barriers and proton affinities are discussed and compared to isoelectronic amidine species.