Quantum-mechanical calculations of the intensity distribution in spectra of adenine tautomers: I. Spectra of resonant hyper-Raman scattering

The spectra of resonant hyper-Raman scattering of five tautomeric forms of adenine have been theoretically determined for the first time based on quantum-mechanical calculations in the Herzberg-Teller approximation. The occurrence of three structures, Ade-N₉,N₁H⁺, Ade-N₉H(am), and Ade-N₇H(am), in an aqueous solution of adenine has been established.