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• W2011043695 abstract "A theoretical analysis of the double proton transfer (PT) in a hydrogen-bonded N-heterocyclic base pair is presented. The calculated (time-dependent density functional theory) double PT barrier calculated for the concerted process of the 7-azaindole C 2h dimer in the first excited singlet electronic state S 1 conforms well to the kinetic data and the photophysical evidence reported in this article. The calculated PT energy barrier of 4.8 kcal/mol height, and the corresponding zero point energy value, yield for the S 1 state an activation energy barrier of 0.3 kcal/mol. This finding implies that the double PT concerted process is almost barrierless, confirming previous experiments. Upon N-H deuteration of the 7-azaindole dimer, the theoretical excited-state activation energy for the double deuterium transfer is determined to be 1.4 kcal/mol, in agreement with experiment, which in low-temperature spectroscopy is shown to negate excited-state double-deuteron transfer." @default.
• W2011043695 created "2016-06-24" @default.
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• W2011043695 date "2003-12-30" @default.
• W2011043695 modified "2023-10-16" @default.
• W2011043695 title "H-bonded N-heterocyclic base-pair phototautomerizational potential barrier and mechanism: The 7-azaindole dimer" @default.
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• W2011043695 doi "https://doi.org/10.1073/pnas.0306721101" @default.
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