Tetrachloropyrimidine: molecular structure by electron diffraction, vibrational analysis by infrared, Raman and inelastic neutron scattering spectroscopies, and quantum mechanical calculations

Abstract

The gas-phase molecular structure of tetrachloropyrimidine has been determined from electron diffraction data. Infrared (gas phase), Raman and inelastic neutron scattering spectra (solid phase) have been assigned. The experimental work is supported by abinitio calculations at the 6-31G*/SCF, 6-31G*/MP2 and density functional theory at 6-31G*/B3LYP levels.