Spectroscopic and theoretical study of the electronic structure of curcumin and related fragment molecules.

The low volatility and thermal instability made the photoelectron (PE), electron transmission (ET), and dissociative electron attachment (DEA) spectroscopy measurements on curcumin (a potent chemopreventive agent) unsuccessful. The filled and empty electronic structure of curcumin was therefore investigated by exploiting the PES, ETS, and DEAS results for representative fragment molecules and suitable quantum-mechanical calculations. On this basis, a reliable pattern of the vertical ionization energies and electron attachment energies of curcumin was proposed.

Theoretical study of the structure and bonding in bridgehead diphosphines.

The molecular structures of a representative selection of medium-sized bicyclic diphosphines (i.e., diphosphanes) were studied by means of the ab initio second-order Møller-Plesset (MP2) method.