Theoretical research of vinylogous Anomeric effects on the stability of 4-H-4-triazole-1-methylpyridin and its analogues

In this study, the stability of 4-H-4-triazole-1-methylpyridin molecule in planar and bent conformations was investigated in the B3LYP/6-311++G (d,p) level of theory. The Gibbs-Free energy and structural parameters of the molecules were calculated. NBO analysis was used to illustrate vinylogous anomeric effect on the bending of ring. The responsible interactions of this effect were determined. The interaction energy, off-diagonal elements values of their NBO were calculated.