Project Director

Albu, Titus V.

Department Examiner

Pienkos, Jared

Department

Dept. of Chemistry and Physics

Publisher

University of Tennessee at Chattanooga

Place of Publication

Chattanooga (Tenn.)

Abstract

Quinones are a class of organic compounds containing a six-membered unsaturated ring with two carbonyl groups. They are biologically relevant mostly due to their ability to participate in redox reactions. Prior experiments in our lab showed that quinones can induce protein modifications that are pH dependent. In an acidic environment the modifications were less significant than in a basic environment. Previous computational studies have also been carried out to model, in neutral solutions, the reaction between various quinones and various amines. Various amine groups are used as a model for the amino group of lysine to represent protein modification. The theoretical study presented here will extend previous work by looking at the reaction between benzoquinone and methylamine in both acidic and basic media. All theoretical calculations were performed using a hybrid density functional theory method, MPW1K, in conjunction with the 6-31+G(d,p) basis set.

Acknowledgments

Dr. Titus Albu, J. Roshan Fernando (TTU), Lasantha Rathnayake (TTU), and Kevin Lee (UTC), University of Tennessee at Chattanooga Chemistry and Physics Department, Westbrook Research Scholarship, University Student Research Program Funded by the Grote Fund and the Westbrook fund

Degree

B. S.; An honors thesis submitted to the faculty of the University of Tennessee at Chattanooga in partial fulfillment of the requirements of the degree of Bachelor of Science.

Date

5-2022

Subject

Chemistry, Physical and theoretical; Computational chemistry; Quinone

Keyword

Chemistry; computational chemistry; physical chemistry; quinones; benzoquinone; theoretical chemistry

Discipline

Computational Chemistry | Physical Chemistry

Document Type

Theses

Extent

xv, 102 leaves

DCMI Type

Text

Language

English

Rights

http://rightsstatements.org/vocab/InC/1.0/

License

http://creativecommons.org/licenses/by/4.0/

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