Dielectric and conformational studies of hydrogen bonded acetone and acetonitrile system

Dielectric studies of the 1:1 mixture of acetone and acetonitrile are performed at 300 kHz, three microwave frequencies and optical frequencies to determine the dipole moment of the binary system. The dipole moments are determined using Guggenhiem's method and Higasi's method. The dipole moment value obtained from these measurements are compared with that obtained from semi-empirical and ab-initio methods. Conformational studies have been carried out with two isomers. Good agreement is seen. In addition, 13C NMR chemical shifts have been determined to seek further experimental proof for the minimum energy conformer obtained for the binary system. It is found that the [C=O...H] bond is more favourable than the [C≡N...H] bond. © 1998 Elsevier Science B.V. All rights reserved.