Vibrational spectra, NMR and theoretical studies of the enantiomers and rotamers of alpha-cypermethrin

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• 作者：Alicia H. Jubert ; Marí ; a L. Alegre ; Reinaldo Pis Diez ; Alicia B. Pomilio ; Ví ; ctor D. Szewczuk
• 关键词：Alpha-cypermethrin ; IR ; Raman ; NMR ; DFT
• 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
• 出版年：2007
• 出版时间：April 2007
• 年：2007
• 卷：66
• 期：4-5
• 页码：1208-1221
• 全文大小：1386 K

文摘

NMR, infrared and Raman vibrational spectra of alpha-cypermethrin have been measured at room temperature. Infrared spectra were also recorded to low temperature. The spectra were analyzed by means of ab initio calculations. The conformational space of both enantiomers and some rotamers A, B and C of alpha-cypermethrin has been scanned using molecular dynamics and complemented with functional density calculations that optimize the geometry of the lowest-energy conformers of each species as obtained in the simulations. The vibrational frequencies and the ¹H and ¹³C NMR chemical shifts were assigned using functional density calculations. The molecular electrostatic potential maps were obtained and analyzed.