Predicting Acid-Base Properties of Halomethanes | Cole Seely | RRS Live 2024
Автор: Randall Research Scholars Program
Загружено: 2026-02-20
Просмотров: 4
Описание:
Cole Seely is a Sophomore Chemistry major in the Randall Research Scholars Program (RRSP). Their research project presentation, "Predicting Acid-Base Properties of Halomethanes," was completed under the advisement of Dr. David Dixon from the Chemistry & Biochemistry Department.
Project Description:
Computational chemistry studies of the electronic structure of molecular systems using ab initio molecular orbital theory and density functional theory. The goal of this work is to use correlated molecular orbital theory in conjunction with implicit solvent models to predict the gas phase acidity and pKa in aqueous solution of all possible halomethanes. These values are only known for a few species in the gas phase and not well-established in aqueous solution. This work is in collaboration with Prof. Dr. Vittorio Pace, Full Professor of Organic Chemistry at the University of Torino.
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