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Ab initio SCF study of guanidine and substituted guanidines
Author(s) -
Sapse Anne Marie,
Snyder Grace,
Santoro Angelo V.
Publication year - 1981
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.560200315
Subject(s) - guanidine , intramolecular force , chemistry , computational chemistry , affinities , ab initio , basis set , proton , gaussian , stereochemistry , organic chemistry , density functional theory , physics , quantum mechanics
Proton affinities, geometries with optimized parameters, and net atomic charges are reported for guanidine‐, methyl‐, amino‐, and fluoro‐substituted guanidines. The results are obtained using the ab initio SCF method as implemented by the GAUSSIAN‐70 computer program with a 6–31 G basis set. Basicity is discussed in terms of electron distribution and intramolecular attraction forces.