A theoretical study of hydrogen abstraction reactions inguanosine and uridine

Research output: Contribution to journalJournal articleResearchpeer-review

Documents

  • Fulltext

    Final published version, 568 KB, PDF document

All practically possible hydrogen abstraction reactions for guanosine and uridine have been investigated through quantum chemical calculations of energy barriers and rate constants. This was done at the level of density functional theory (DFT) with the ωB97X-D functional and the 6-311++G(2df,2pd) Pople basis set. Transition state theory with the Eckart tunneling correction has been used to calculate the rate constants. The results show that the reaction involving the hydrogen labelled C4’ in the ribofuranose part has the largest rate constant for guanosine with the value 5.097×1010 L mol−1s−1 and the largest for uridine with the value 1.62×1010 L mol−1s−1. Based on the results for these two nucleosides there is a noticeable similarity between the rate constants in the ribofuranose part of the molecule, even though they are bound to two entirely different nucleobases.
Original languageEnglish
Article number8192
JournalInternational Journal of Molecular Sciences (Online)
Volume24
Issue number9
Number of pages12
ISSN1661-6596
DOIs
Publication statusPublished - 3 May 2023

ID: 344918220