Thermodynamic Mapping of C5‐Substituent Autoxidation Pathways in 1,5‐Dimethylcytosine: A Quantum Chemical Study
The autoxidation pathways of the methyl substituent at position 5 in 1,5‐dimethylcytosine (1,5dmC) were investigated using DFT and DLPNO‐CCSD(T) calculations with implicit SMD(H2O) solvation. A radical reaction network was constructed to assess nonenzymatic pathways leading to hydroxymethyl, formyl, and carboxyl oxidat...