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Electronic structure of the peptide linkage. I. Equilibrium geometry and electronic properties of formhydroxamic acid
Author(s) -
Hilal Rifaat,
Moustafa Hussein
Publication year - 1984
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560260204
Subject(s) - chemistry , formalism (music) , saddle point , electronic structure , tautomer , computational chemistry , molecular geometry , potential energy surface , geometry , stereochemistry , molecule , mathematics , organic chemistry , art , musical , visual arts
The equilibrium geometry of formhydroxamic acid has been calculated within the framework of the INDO – MO formalism. Various structural factors are analyzed and discussed in terms of the calculated force constants and charge distribution. The possibility of internal rotation around the CN bond of formhydroxamic acid has been examined. The potential energy surface for the amide‐imide tautomerism is explored by calculating the geometries and characterizing saddle points on that surface. The cyclic and open dimers of formhydroxamic acid are examined and the hydrogenbond energy and length are calculated.