Ultraviolet resonance Raman spectra and ab initio vibrational analyses of 1,4-benzoquinone: reassignments of the ν2 and ν3 bands
1996; Elsevier BV; Volume: 262; Issue: 5 Linguagem: Inglês
10.1016/s0009-2614(96)01121-9
ISSN1873-4448
AutoresXiaojie Zhao, Hiroshi Imahori, Chang‐Guo Zhan, Yasuhisa Mizutani, Yoshiteru Sakata, Teizo Kitagawa,
Tópico(s)Molecular spectroscopy and chirality
ResumoUltraviolet resonance Raman (UVRR) spectra excited at 245 and 325 nm are reported for 1,4-benzoquinone and its 18O2 and d4 isotopomers. Depolarization ratios were determined for non-resonance Raman spectra excited at 647 and 441.6 nm and solvent effects were examined for the UVRR spectra. The UVRR bands at 1665 and 1639 cm−1, the latter of which exhibited a much larger 18O2 isotopic frequency shift than the former, are reassigned to ν2 (in-phase CO/CC stretches) and ν3 (out-of-phase CO/CC stretches), respectively, on the basis of the observed 18O2 and d4 isotope frequency shifts and unscaled ab initio vibrational analyses with the MP2 method using an extended basis set.
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