CNDO calculations of some thioamides—II

Abstract

CNDO calculation is made for thioformamide, N-methylthioformamide (both in cis and trans forms) and N, N-dimethyl thioformamide. The charges, bond orders, dipolemoments and ionization potentials of molecules are discussed and comparison made with corresponding amides. The barrier to internal rotation about C-N bond for thioformamide and N-chloroacetamide is reported along with changes in the charges on atoms and dipolemoment of molecules with rotation. The trans form of N-methyl thioformamide is found to be more stable than cis isomer by 4.9 Kcal/mole.