A theoretical study of hydrogen abstraction reactions inguanosine and uridine
Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
Standard
A theoretical study of hydrogen abstraction reactions inguanosine and uridine. / Schaltz, Kasper Følund; Sauer, Stephan P. A.
I: International Journal of Molecular Sciences (Online), Bind 24, Nr. 9, 8192, 03.05.2023.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
Harvard
APA
Vancouver
Author
Bibtex
}
RIS
TY - JOUR
T1 - A theoretical study of hydrogen abstraction reactions inguanosine and uridine
AU - Schaltz, Kasper Følund
AU - Sauer, Stephan P. A.
PY - 2023/5/3
Y1 - 2023/5/3
N2 - 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.
AB - 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.
U2 - 10.3390/ijms24098192
DO - 10.3390/ijms24098192
M3 - Journal article
C2 - 37175899
VL - 24
JO - International Journal of Molecular Sciences (Online)
JF - International Journal of Molecular Sciences (Online)
SN - 1661-6596
IS - 9
M1 - 8192
ER -
ID: 344918220