Albu, Titus V.
University of Tennessee at Chattanooga
Place of Publication
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.
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
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.
Chemistry, Physical and theoretical; Computational chemistry; Quinone
Computational Chemistry | Physical Chemistry
xv, 102 leaves
Majoras, Natali, "Theoretical studies of benzoquinone reactivity in acidic and basic environments" (2022). Honors Theses.