Steven K. Pollack

Theoretical studies of the structures of some mono- and di-substituted benzenes

Abstract The structures of some monosubstituted benzenes have been optimized at the ab initio STO—3G level, and, in some cases, also using split valence base sets. It is found that the geometries obtained are in reasonable agreement with experimental gas phase values, particularly as far as substituent induced trends are concerned. The work has been extended to para-disubstituted benzenes to examine the contribution of quinonoid forms. The geometrical evidence and interaction energies obtained indicate that such forms are of minor significance in the neutral molecules, but can be quite significant in ions such as the para-nitrophenoxide anion.

Determination of the heat of formation of ortho-benzyne by ion cyclotron resonance spectroscopy.

Abstract Ion Cyclotron Resonance Spectroscopy has been employed to obtain a value for the heat of formation of ortho-benzyne of 118 ± 5 kcal mol −1 .