Conformational study on the binary mixture acetone-methanol involving H-bonding

A conformational study on the 1:1 binary complex of acetone-methanol involving hydrogen bonding has been carried out using ab initio calculations on three isomers. The optimization uses a 3-21G basis set and the single run calculation is done at the 4-31G and 6-31G basis set levels. The circular double hydrogen bonded six membered structure is found to be stable. The calculated dipole moment is compared with the experimental value. The dipole moment of the system was measured at three microwave and one r.f. frequencies using Guggenhiem's method. © 1995.