期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 77, 期 2, 页码 497-505出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2010.06.026
关键词
Ab initio calculations; DFT calculations; Internal barrier to rotation; Fourier-type expansion; Natural bond orbital analysis; Infrared spectroscopy; Raman spectroscopy; Thymoquinone
类别
资金
- CIUNT (Consejo de Investigaciones de la Universidad Nacional de Tucuman)
The molecular structure of 2-isopropyl-5-methyl-1,4-benzoquinone, C6O2H2 (CH3)(3)CH, has been optimized using methods based on density functional theory (DFT) and Moller-Plesset second-order perturbation theory (MP2). As regards C6O2H2 (CH3)(3)CH. two populated conformations with C-1 (trans) and C-s (cis) symmetries are obtained, the former being more stable than the latter. The theoretical data indicate that although both anti and cis conformers are possible by rotation about the C-C bond, the preferred conformation is trans. The effects governing the torsion barriers and preferred conformations were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes. (C) 2010 Elsevier B.V. All rights reserved.
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