M. Georgieva, P. Vassileva-Boyadjieva, P. Angelova
2005
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Journal
Bulgarian Chemical Communications
Abstract
A complete assignment of the fundamental molecular vibrations of menthyl isovalerate (validol) has been reported on the basis of both IR spectral experiments and full-optimization DFT B3LYP/6-31++G** force field analysis.A mean absolute deviation of 11.6 cm - 1 only has been found between scaled theoretical and experimental frequencies. According to the calculations, the bond lengths in the ester fragment are: C=O, 1.217 A; OC-O, 1.350 A; OC-i-propyl, 1.519 A and O-menthyl, 1.469 A. The ester fragment is practically planar; the carboxylate residue -O-CO- holds a negative charge of 0.74 e - .