Jubert Alicia H, Alegre María L, Diez Reinaldo Pis, Pomilio Alicia B, Szewczuk Víctor D
CEQUINOR, Centro de Química Inorgánica (CONICET-UNLP), Departamento de Química, Facultad de Ciencias Exactas y Facultad de Ingeniería, Universidad Nacional de la Plata, CC 962, 1900 La Plata, Argentina.
Spectrochim Acta A Mol Biomol Spectrosc. 2007 Apr;66(4-5):1208-21. doi: 10.1016/j.saa.2006.06.017. Epub 2006 Jun 27.
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.
在室温下测量了高效氯氰菊酯的核磁共振（NMR）、红外和拉曼振动光谱。还记录了低温下的红外光谱。通过从头算计算对光谱进行了分析。使用分子动力学扫描了高效氯氰菊酯两种对映体以及一些旋转异构体A、B和C的构象空间，并辅以功能密度计算，以优化模拟中获得的每个物种最低能量构象的几何结构。使用功能密度计算确定了振动频率以及1H和13C NMR化学位移。获得并分析了分子静电势图。
