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Excited‐State Dynamics and Coupled Proton–Electron Transfer of Guanine
Author(s) -
Langer Holger,
Doltsinis Nikos L.,
Marx Dominik
Publication year - 2005
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200400578
Subject(s) - proton , chemistry , atomic orbital , excited state , electron transfer , photochemistry , chemical physics , molecule , guanine , proton coupled electron transfer , molecular orbital , molecular dynamics , solvent , electron , computational chemistry , atomic physics , physics , organic chemistry , nucleotide , biochemistry , gene , quantum mechanics
Not just a spectator! Coupled proton–electron transfer in a photoexcited, fully solvated molecule—guanine (G) in ambient water—was simulated. The study opens up an avenue for understanding the crucial role that solvent water might play in photoinduced chemical reactions, beyond that of just being an inert spectator. The figure shows the nuclear skeleton and the two canonical singly occupied molecular orbitals (SOMO) of G⋅H 2 O at an OH distance of 1.26 Å.