AB-INITIO STUDY OF CYANOGUANIDINE ISOMERS

An ab initio quantum chemical study of the geometric structure and sta bility of cyanoguanidine isomers was carried out at the Hartree-Fock a nd Moller-Plesset levels of theory. Two stable separable isomers ('cya noimine' and 'cyanoamine') are found. This gives evidence in favour of the vibrational spectroscopy data showing the existence of both isome rs.