D. Galisteo et al., EMPIRICAL RELATIONSHIP BETWEEN STRUCTURE AND MOLECULAR OPTICAL-ROTATION IN TETRAHYDROPYRAN DERIVATIVES, Journal of molecular structure, 442(1-3), 1998, pp. 135-143
The sign and the magnitude of the molecular optical rotation of a seri
es of tetrahydropyran derivatives have been related with their structu
re, conformation and absolute configuration. This relationship is carr
ied out using, for each conformer, the dihedral angles and the energy
of its corresponding geometry optimized through Molecular Mechanics ca
lculations. A good approximation has been obtained between the calcula
ted values and the corresponding experimental values. (C) 1998 Elsevie
r Science B.V.