Fluorescence spectroscopy has played an important role in modern research especially in biological areas. Recently, a fluorescent guanine analogue, 2-aminothieno[3,4-d]pyrimidine (thG),was reported. The acid dissociation constant, pKa, would be an important parameter to be monitored, particularly when an aqueous solution is used in the assay because pKa value is related to the stability of nucleic base, Watson�Crick base pairing, proton migration, and the mispair formation during the DNA replication. We use density functional theory to calculate pKa values of thG.

Density functional theoretical study on the acid dissociation constant of an emissive analog of guanine

247th National Meeting (2014)

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