AM1 Semi-Empirical Study of the Structural Property of Two Thio-triazine Schiff Bases

Abstract

Two novel Schiff bases (L₁ and L₂) were prepared by condensation of 4-amino-6-methyl-1,2, 4-triazine-3-thione-5-one with 2-methoxybenzaldehyde and 4 methoxybenzaldehyde. The structures of L₁ and L₂ were determined by X-ray analysis and reported. L₂ imine has three forms intermolecular hydrogen bonding but L₁ compound does not have any hydrogen bonding. In this study, AM1 semi-empirical calculations are used to investigate the structure and hydrogen bonding with nitrogen, oxygen and hydrogen in N-H group containing in these compounds.