A Theoretical Study of the Site of Protonation of Formamide Using Non-empirical LCAO-MO-SCF Calculations

1 May 1973

journal article
Published by Canadian Science Publishing in Canadian Journal of Chemistry

Vol. 51 (9) , 1432-1434
https://doi.org/10.1139/v73-215

Abstract

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.

Keywords

FORMAMIDE
THEORETICAL STUDY
ORBITAL CALCULATIONS
MO SCF
SCF CALCULATIONS
LCAO MO
COMPUTED PROTON
CALCULATIONS MOLECULAR
PROTONATED TAUTOMER

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