期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 77, 期 5, 页码 1099-1107出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2010.09.002
关键词
FTIR; FT Raman; HF; B3LYP; 1,5-methylnaphthalene; Ab initio
类别
The FTIR and FT Raman vibrational spectra of 1,5-methylnaphthalene (1,5-MN) have been recorded using Brunker IFS 66V Spectrometer in the range 3600-10 cm(-1) in the solid phase. A detailed vibrational spectral analysis has been carried out and assignments of the observed fundamental bands have been proposed on the basis of peak positions and relative intensities. The Optimized molecular geometry, harmonic frequencies, electronic polarizability, atomic charges, dipole moment, rotational constants and several thermodynamic parameters in the ground state were calculated using ab initio Hartree Fock (HF) and density functional B3LYP methods (DFT) with 6-311++ G(d) basis set. With the help of different scaling factors, the observed vibrational wavenumbers in FTIR and FT Raman spectra were analyzed and assigned to different normal modes of the molecule. Most of the modes have wavenumbers in the expected range. The results of the calculations were applied to simulated infrared and Raman spectra of the title compound which showed excellent agreement with the observed spectra. (C) 2010 Elsevier B.V. All rights reserved.
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