New Insights into the Structure and Reactivity of Uracil Derivatives in Different SolventsA Computational Study

• Published in: ACS omega Vol. 5; no. 35; pp. 22449 - 22458
• Main Authors: Islam, Shahidul M, Ibnat, Zahin
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 08.09.2020

Ab initio calculations were carried out to understand the reactivity and stability of some uracil derivatives, cytosine, 1-methyl cytosine, and cytidine in solvents, water, dimethyl sulfoxide (DMSO), n-octanol, and chloroform. Geometries were fully optimized at MP2 and B3LYP using the 6-31+G­(d,p) b...