Condensed-Phase Effects of Structural and Energetic Properties on Fluoro-Pyridine-SO2 Complexes

Abstract

This project is focused on the structural and energetic properties of nitrogen-donor-SO2 complexes, including: Pyridine-SO2, its fluoropyridine cognates and ammonia-SO2. The goal is to assess the extent to which inert, condensed-phase environments induce structural change in these systems. Experimentally, we utilize matrix isolation and spectroscopy to observe shifts in key vibrational modes that parallel the compression of the N-S dative bond. We use quantum-chemical calculations (computer simulations of the bonding) to predict gas-phase structural properties, bond energies, vibrational frequencies as well as the energy profile along the N-S bond. The computational results indicate that these complexes will undergo significant structural changes, and initial comparisons with experimental data seem to verify this.