Structure des associations nitrile—phénol: étude expérimentale et théorique

A theoretical study by STO—3G method of the hydrogen bond association between acetonitrile and phenol is reported. The results are compared to those previously obtained by static dielectric constant measures and CNDO/2 calculations.

The latter two methods, experimental and theoretical, have made possible a comparative study of propionitrile—, fumarodinitrile— and succinonitrile—phenol complexes.

The barriers to internal rotation in the isolated succinonitrile molecule are determined. In addition to the trans conformation, there is a stable gauche conformation, the existence of which appears to be more probable with the formation of the hydrogen bond.