The geometries, aromaticities, charges, harmonic vibrational frequencies, electron affinities, CTTS energies, and binding energies of hydrated p-benzoquinone (Q) and its anions (Q- and Q2-) were computed. In calculations, the spin contamination is very critical, and the unrestricted MP2 calculations and CCSD fail to predict the correct structures of hydrated p-benzosemiquinones. On the other hand, B3LYP calculations predicted the right geometries and binding energies. The MP2 and CCSD energies obtained at B3LYP optimized geometries are reliable.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry