期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 79, 期 5, 页码 1710-1714出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2011.05.041
关键词
Tolazoline hydrochloride; Vibrational spectra; Molecular structure; Force field; DFT calculations
类别
资金
- CIUNT (Consejo de Investigaciones, Universidad Nacional de Tucuman)
- CONICET (Consejo Nacional de Investigaciones Cientificas y Tecnicas, R. Argentina)
Quantum mechanical (QM) calculations have been carried out in order to study the tolazoline hydrochloride theoretical structure and vibrational properties. This compound was characterized by infrared and Raman spectroscopies in the solid phase. For a complete assignment of the IR and Raman spectra, the density functional theory (DFT) calculations were combined with Pulay's Scaled Quantum Mechanics Force Field (SQMFF) methodology in order to fit the theoretical frequency values to the experimental ones. An agreement between theoretical and available experimental results was found. Three intense bands in the infrared spectrum characteristic of the protonated species of the compound were detected. Also, the possible charge-transfer and the topological properties for both benzyl and imidazoline rings were studied by means of Natural Bond Orbital (NBO) and Atoms in Molecules theory (AIM) investigation. (C) 2011 Elsevier B.V. All rights reserved.
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