Theoretical studies on the conformational flexibility and stability, electronic properties and reaction pathway of N-Benzoyl-N'-Pyridylthiourea derivatives

Abstract

Two conformers of a single molecule of N-benzoyl-N’-(2-pyridyl)thiourea (M1), N-benzoyl-N’-(6-methyl-2-pyridyl)thiourea (M2), N-benzoyl-N’-(4- methyl-2-pyridyl)thiourea (M3), N-benzoyl-N’-(5-methyl-2-pyridyl)thiourea (M4), N-benzoyl-N’-(3-methyl-2-pyridyl)thiourea (M5) which are anti-syn and syn-anti were investigated through B3LYP and M06 method with 6-31G and G-311G(d,p) basis set are made for conformation analysis, atomic changer analysis, NBO, spectral study and reaction mechanism. It was found that anti-syn conformation is slightly stable compared to syn-anti conformation in all compounds. The stabilization of both conformers is attributed to the formation of intramolecular hydrogen bond, where compound M2 is the most stable.