期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 550, 期 -, 页码 455-465出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0022-2860(00)00401-4
关键词
terephthalaldehyde; IR and Raman spectra; DFT calculations
Vibrational analysis of terephthalaldehyde (TPA) has been carried out on the basis of its IR and Raman spectra measured in isotropic and anisotropic (nematic liquid crystal) solvents. Polarization spectra were recorded for the purposes of the band assignment. Quantum chemical DFT (B3LYP/6-311G**) calculations were performed for theoretical prediction of the band positions, intensities and polarization properties of IR absorption bands. (C) 2000 Elsevier Science B.V. All rights reserved.
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