Ab initio molecular orbital calculation of the methyl nitrite syn-anti isomerization potential

Abstract

Ab initio SCF MO calculations were performed for the CONO torsional potential for the syn-anti isomerization of methyl nitrite. Full geometry optimization was used. The energy minima occur for the dihedral angles equal to zero and 180°. The barrier height is calculated to be 9.84 kcal/mol and is located at 87°. The syn conformation is predicted to be more stable than the anti by 1.09 kcal/mol. The potential values were fit to a six-term cosine series.