Premium
Ab initio calculations of guanidinium–carboxylate interaction
Author(s) -
Sapse A. M.,
Russell C. S.
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.560260107
Subject(s) - ab initio , carboxylate , chemistry , formate , basis set , computational chemistry , ab initio quantum chemistry methods , ion , molecule , stereochemistry , density functional theory , organic chemistry , catalysis
Ab initio calculations (self‐consistent‐field Hartree–Fock) using 6‐31G and STO ‐4G basis sets are used to investigate the interaction between guanidinium and methylguanidinium ion with the carboxylate group of formate. Binding energies and optimum geometries are obtained and compared with reported results using a smaller basis set ( STO ‐3G). The importance of this interaction in proteinsubstrate binding is discussed.