35Cl nuclear quadrupole resonance spectra and quantum chemical calculations of some 3,5-dichloro-2,6-difluoro-4-X-pyridine compounds where X = F, Cl, OH, OCH2CCH, OCH2CHCH2 and OCH2CH2Cl

Abstract

The ³⁵Cl n.q.r. spectra of some 3,5-dichloro-2,6-difluoro-4-X-pyridine compounds (X = F, Cl, OH, OCH₂CCH, OCH₂CHCH₂, OCH₂CH₂Cl) are reported. Semi-empirical all valence electron INDO—SCF—MO calculations were used to predict values of the nuclear quadrupole coupling constant, e²Qqz/h, the asymmetry parameter, η, and the electric field gradient along the z axis, qz, for all ^{3 5}Cl nuclei considered, together with their expected frequencies.

The most probable conformations of some of the molecules considered were predicted from these experimental and theoretical data.