A theoretical investigation on the geometry and vibrational spectra of 10,10,2,6,5-pentamethyl-1-hydroxychroman: a model of alpha-tocopherol.
In the present study, density functional theory calculations with the combined Becke's three-parameter exchange functional in combination with the Lee, Yang, and Parr correlation functional (B3LYP) exchange-correlation energy functions were performed by using the 6-311G** basis set to study the structure and vibrational spectra of 10,10,2,6,5-pentamethyl-1-hydroxychroman (a model of alpha-tocopherol). The fully optimized geometry of the molecule was found to be very consistent with the X-ray crystal structure. The predicted vibrational frequencies made it possible to give a reliable assignment of the IR spectrum of the molecule according to the potential energy distributions (PEDs).
Guo
Yong
Y
Department of Chemistry, Sichuan University, Chengdu, PR China. 163guoyong@163.com
Zhu
Yuanqiang
Y
Xue
Ying
Y
Xie
Daiqian
D
D002839:Chromans / Q000737:chemistry*; D008956:Models, Chemical; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration; D024502:alpha-Tocopherol / Q000737:chemistry*
D002839:Chromans; C029141:2,2,5,7,8-pentamethyl-1-hydroxychroman; D024502:alpha-Tocopherol