Computational Analysis of the Structural and Energetic Properties of the Sulfamic Acid Zwitterion

Abstract

The zwitterion of sulfamic acid, formed from ammonia (NH3) and sulfur trioxide (SO3), has been identified as a possible intermediate in the formation of atmospheric aerosol particles. We are interested in the degree to which the structure will change in response to the chemical environment. Specifically, previous work indicates that the N-S bond will contract in a solvent. We are modeling this complex using quantum-chemical computations that simulate the bonding interactions. These calculations give us detailed structural properties, vibrational frequencies, and energy profiles along the N-S bond. Simulating this complex in solution reveals direct changes to these properties. We will also compare the gas phase vibrational frequencies to experimental data to infer additional differences.