EMPIRICAL RELATIONSHIP BETWEEN STRUCTURE AND MOLECULAR OPTICAL-ROTATION IN POLYHYDROXYCYCLOHEXANES

A simple empirical relationship between geometrical parameters and mol ecular optical rotation experimental values exists for a series of pol yhydroxycyclohexanes. For every compound, dihedral angles and energies were obtained by optimization of their geometry using an MM2 molecula r mechanics program. This simple method allows prediction of the sign and magnitude of molecular optical rotation for cyclic compounds. (C) 1998 Elsevier Science B.V. All rights reserved.