Formation of spiroiminodihydantoin due to the reaction between 8-oxoguanine and carbonate radical anion: A quantum computational study

- Reaction of 8-oxoguanine with carbonate radical anion has been investigated.
- This is the first theoretical study of this problem.
- Role of the solvent medium used in experiments is critically evaluated.
- Three DFT functionals (B3LYP, M06-2X, WB97XD) and two basis sets have been used.
- The IEF-PCM model has been used to treat solvent effect.