Open Access. Powered by Scholars. Published by Universities.®

Physical Sciences and Mathematics Commons™

Open Access. Powered by Scholars. Published by Universities.®

Utah State University

Series

2016

Stacked structure

Articles 1 - 2 of 2

Full-Text Articles in Physical Sciences and Mathematics

Interactions Between Temozolomide And Quercetin, Okuma Emile Kasende, Vincent De Paul Nzuwah-Nziko, Steve Scheiner Jul 2016

Interactions Between Temozolomide And Quercetin, Okuma Emile Kasende, Vincent De Paul Nzuwah-Nziko, Steve Scheiner

Chemistry and Biochemistry Faculty Publications

Temozolomide and quercetin are both molecules with important pharmaceutical activity, whose effects can mutually enhance one another when clinically applied simultaneously. Quantum chemical calculations are used to examine how the two molecules might interact with one another. The most stabilizing force arises when the aromatic systems of the two molecules are arranged parallel to one another. These stacked configurations are reinforced by H-bonds, but geometries containing only H-bonds, without the aromatic stacking, are much less stable, even if the H-bonds are short and strong. Comparison between B3LYP and B3LYP-D binding energies allows an evaluation of dispersion energy, which is found …

Go to article

Enhancing The Reduction Potential Of Quinones Via Complex Formation, Binod Nepal, Steve Scheiner May 2016

Enhancing The Reduction Potential Of Quinones Via Complex Formation, Binod Nepal, Steve Scheiner

Chemistry and Biochemistry Faculty Publications

Quantum calculations are used to study the manner in which quinones interact with proton-donating molecules. For neutral donors, a stacked geometry is favored over a H-bond structure. The former is stabilized by charge transfers from the N or O lone pairs to the quinone’s π* orbitals. Following the addition of an electron to the quinone, the radical anion forms strong H-bonded complexes with the various donors. The presence of the donor enhances the electron affinity of the quinone. This enhancement is on the order of 15 kcal/mol for neutral donors, but up to as much as 85 kcal/mol for a …

Go to article