Spectral origins and ionization potentials of guanine tautomers: Theoretical elucidation of experimental findings
作者： M.K. Shukla , Jerzy Leszczynski
DOI: 10.1016/J.CPLETT.2006.08.037
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摘要: Abstract The HF, B3LYP and MP2 methods along with the 6-311G(d,p) 6-311++G(d,p) basis sets have been used to compute relative stability, ionization potentials spectral origins corresponding electronic lowest singlet ππ ∗ excited states of 28 possible guanine tautomers in gas phase supplement experimental data. CIS/6-311G(d,p) level theory was optimize state geometries. TDDFT method set (0–0 transitions) using ground optimized Significant variations among were revealed. We believe that computed results would be helpful interpret complex R2PI spectra obtained supersonic jet-beam experiments.
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