期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 59, 期 4, 页码 867-881出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/S1386-1425(02)00239-1
关键词
infrared spectroscopy; computational chemistry; vibrational frequencies; optimized geometry; di-vinyl sulfone
类别
We present a detailed analysis of the structure and infrared spectra of di-vinyl sulfone. The vibrational frequencies of the di-vinyl sulfone molecule were analyzed using standard quantum chemical techniques. Frequencies were calculated at the MP2 and DFT levels of theory using the standard 6-311G* basis set. The structural transformation of the chemical agent bis(2-chloroehtyl) sulfide (HD, mustard gas) and the related symmetry to a previously study compounds [Spectrochim. Acta Part A 55 (1999) 121; Spectrochim. Acta Part A 57 (2001) 2417] makes the symmetry of the di-vinyl sulfone molecule an interesting candidate for study. The molecule exists normally in a C-2 configuration. High-energy forms of di-vinyl sulfone with C-S and C-1 symmetries also exist. (C) 2002 Elsevier Science B.V. All rights reserved.
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