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"A reinvestigation of the n2
and n3 modes of 1,4-benzoquinone
on the basis of a quantum mechanical harmonic force field" M. NonellaChem. Phys. Lett. 280, 1997, 91-94 Abstract: The assignment of the modes n2 and n3 of 1,4-benzoquinone has been the topic of many studies. In a recent investigation Zhao, Imahori, Zhan, Mizutani, Sakata and Kitagawa reported an assignment which differs from the previous assignment of Becker. With small variations of selected force constants of a quantum chemically derived force field, we can achieve a good agreement with Becker's data for the n2 and n3 modes of unlabeled 1,4-benzoquinone and its isotopomers 18O2 and d4. In contrast, no satisfactory agreement can be found with frequencies reported by Zhao et al. A systematic investigation of 18O2 and d4 shifts suggest that isotopic shifts of n3 assigned by Zhao et al. are most likely incompatible with the theoretical force field. BMO authors (in alphabetic order): Marco Nonella |