Dipole moment, isomerization, and intramolecular hydrogen bond in some benzene derivatives (computations)

Abstract

The dipole moment vectors of some benzene monoderivatives are calculated to test the method used in an attempt to explain the dipole moments of o-, m- and p-substituted phenols (X-C 6H 4-OH; X = -OH, -F, -NO 2, -CHO, -COOH, -CH 3). The vectors seem to include contributions from a mixture of planar conformers whose populations obey a Boltzmann-type distribution. The calculated intramolecular interaction moment is proposed as a simple criterion indicating the strength of the intramolecular hydrogen bond in o-phenols.