Ab initioSCF study of guanidine and substituted guanidines

Abstract 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.