Abstract
Studies of the ultraviolet spectra and ab initio calculations have been carried out for vitamin E, p-benzoquinone and their complex in the present work. Steady-state absorption spectra have been experimentally measured with a Shimadzu UV-2100S spectrometer at room temperature. Measured values of maximum absorptions of vitamin E and p-benzoquinone in methanol are in excellent agreement with those reported in reference. In theoretical calculations, face-to-face conformations of the electron donor–acceptor (EDA) complex have been selected. The geometries of EDA complexes have been determined by searching for the energy minimum through the variation of the center to center distance between the isolated optimized geometries of the donor and the acceptor. The electronically excited states have been investigated by means of complete active space self-consistent field method associated with 6-31G* basis sets. The state optimizations of S 0 and S 1 for EDA complex reveal that the photoexcitation can directly yield an excited charge transfer (CT) state, and the CT absorption arises from the electron transition between two π-type molecular obitals. Based on the approximations of spherical cavity and point dipole, CT absorption in methanol has been investigated by considering the solvent reorganization energy correction.
Published Version
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