On the existence of the H3 tautomer of adenine in aqueous solution. Rationalizations based on hybrid quantum mechanics/molecular mechanics predictions.

摘要: The 15N NMR spectrum of adenine in aqueous solution has been modeled using high-level combined density functional theory/molecular mechanics techniques coupled to a dynamical averaging scheme. explicit consideration the three lowest-energy tautomers adenine—H9, H7 and H3—allows for well-founded comparison experimental data. Based on very good agreement between predicted measured adenine, we have estimated populations H9 be around 83 17%, respectively—in with data—and thus concluded that H3 tautomer is likely not formed solution. In addition also 13C 2J(15N–H) indirect spin–spin coupling constants. Finally calculated rationalized general shape low-resolution UV absorption water.