FT-VIBRATIONAL CIRCULAR-DICHROISM (VCD) SPECTRA AND AB-INITIO 6-31G(ASTERISK(0.3)) INTENSITIES FOR CAMPHOR AND 2-VINYL-EXO-BORNEOL

The FT-IR absorption and FT-IR VCD spectra in the region 1600-800 cm(- 1) are reported for 2-vinyl-exo-borneol and compared to those of camph or. Optimized geometries, harmonic force fields, and absorption spectr a were calculated by ab initio means at the 6-31G((0.3)) level of RHF /SCF for both molecules. The VCD spectrum of camphor was generated via the vibronic coupling theory (VCT) with atomic axial tensors determin ed at the 6-31G level. Predicted and experimental absorption and VCD i ntensities show very good agreement.