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• W4376630304 abstract "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 was 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." @default.
• W4376630304 created "2023-05-17" @default.
• W4376630304 creator A5086252340 @default.
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• W4376630304 date "2023-05-03" @default.
• W4376630304 modified "2023-09-30" @default.
• W4376630304 title "A Theoretical Study of Hydrogen Abstraction Reactions in Guanosine and Uridine" @default.
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• W4376630304 doi "https://doi.org/10.3390/ijms24098192" @default.
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