Abstract by Noah Mismash
Chemistry and Biochemistry
Use of computational chemistry to predict ion-neutral collision cross-sections and understand ion chemical behavior
An ion’s structural conformation determines its chemical behavior and contributes to its ion-neutral collision cross-section (size). While gas phase experiments can measure ion sizes, these experiments cannot determine an ion’s structural conformation without computational help. Computational chemistry is used to calculate an ion’s lowest energy conformations, the conformations’ respective cross-sections, bond energy, etc. Careful comparison between experimental and computational data permits assignment of an ion’s actual conformation and explain observed chemistry. The chemical behavior of common host-guest systems (12-crown-4, 18-crown-6, and 222-cryptand plus alkali metal guests) was investigated using Spartan 16/18 for conformational searches, and IMoS for collision cross-section calculations. Observed host-guest interactions are explained based on these studies.