| Abstract
| - Infrared and Raman spectra of pinosylvin were recorded and the vibrational frequencies with the correspondinginfrared intensities were compared with the results of ab initio calculations utilizing the DFT method withthe Becke3P86 functional and the 6-31G(d) basis set. Normal coordinate analysis was carried out. The effectof the conformation of the OH groups on the distribution of net charges, molecular energy and vibrationalfundamentals were analyzed. One of the OH-cis−OH-trans conformers has the lowest energy. The conformationhas a strong effect on the aforementioned properties, e.g., the cis-to-trans transition generates electron repulsiontoward the vinylidene group between the two benzene rings. The changes in the different properties are ingood accordance with each other. For comparison, the vibrational spectra were also recorded and calculatedfor the parent compound, trans-stilbene.
|
