Interaction of Uracil with LiF and Water Studied by Density Functional Theory Study on Anionic Complexes

The study focuses on the interaction between canonical uracil and its rare tautomers with Mg 2+ and MgCl 2 in the microcosmic water environment and aims to elucidate how ions interact with nucleobase and the cation−anion correlation effect involved using density functional theory calculations. The structures of the Ura− Mg 2+ (H 2 O) 0−6 and Ura−MgCl 2 (H 2 O) 0−6 clusters are characterized and show that the water molecules preferentially interact with Mg 2+ /MgCl 2 , and Mg 2+ adopts a hexacoordination pattern in both Ura− Mg 2+ (H 2 O) 0−6 and Ura−MgCl 2 (H 2 O) 0−6 clusters. When uracil interacts with Mg 2+ in (H 2 O) 0−6 environments, it tends to favor the formation of keto−enol structures. However, in the presence of Cl − cooperating with Mg 2+ , the Ura−MgCl 2 (H 2 O) 0−6 complexes prefer to form diketo structures. The proton transfer mechanism shows that the initial solvation can promote the change from the keto−enol structure to the diketo structure, which is strengthened by the analysis of the Ura−Mg 2+ (H 2 O) 6 and Ura−MgCl 2 (H 2 O) 6 structures in the aqueous phase using the PCM model. Additionally, reduced density gradient, atom in molecules, and energy decomposition analysis combined with charge transfer analysis were carried out to obtain the variation law of the interactions between Mg 2+ and Ura with the water number increasing, thereby revealing the interaction mechanism of uracil with magnesium ion and the effect of Cl − on the interaction between Mg 2+ and uracil.

show abstract

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Interaction of Uracil with LiF and Water Studied by Density Functional Theory Study on Anionic Complexes

Cited by 3 publications

References 46 publications

Interactions of adenine–thymine base pair with potassium cation and water clusters

Interactions of adenine–thymine base pair with potassium cation and water clusters

Stabilizing the zwitterionic form of cysteine under the cooperation of cation (Li+)-anion (I−) and water

Hydrated Magnesium Ion–Uracil and Magnesium Chloride–Uracil Clusters Revealed by Ab Initio Study

Contact Info

Product

Resources

About