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• W1987399375 endingPage "084301" @default.
• W1987399375 startingPage "084301" @default.
• W1987399375 abstract "High resolution electronic spectra of the single water complex of 7-azaindole (7AIW) and of a deuterated analog (7AIW-d3) have been recorded in a molecular beam, both in the absence and presence of an applied electric field. The obtained data include the rotational constants of both complexes in their ground (S0) and first excited (S1) electronic states, their S1- S0 electronic transition moment and axis-tilting angles, and their permanent electric dipole moments (EDM’s) in both electronic states. Analyses of these data show that the water molecule forms two hydrogen bonds with 7AI, a donor O−H···N7 bond and an acceptor O···H−N1 bond. The resulting structure has a small EDM in the S0 state (μ = 0.54 D) but a greatly enhanced EDM in the S1 state (μ = 3.97 D). We deduce from the EDM's of the component parts that 0.281 e− of charge is transferred from the acidic N1-H site to the basic N7 site upon UV excitation of 7AIW, but that water-assisted proton transfer from N1 to N7 does not occur. A model of the resulting electrostatic interactions in the solute-solvent pair predicts a solvent-induced red-shift of 1260 cm−1 which compares favorably to the experimental value of 1290 cm−1." @default.
• W1987399375 created "2016-06-24" @default.
• W1987399375 creator A5035667249 @default.
• W1987399375 creator A5053679231 @default.
• W1987399375 date "2011-08-28" @default.
• W1987399375 modified "2023-09-25" @default.
• W1987399375 title "Excited state electron transfer precedes proton transfer following irradiation of the hydrogen-bonded single water complex of 7-azaindole with UV light" @default.
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• W1987399375 doi "https://doi.org/10.1063/1.3626408" @default.
• W1987399375 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21895179" @default.
• W1987399375 hasPublicationYear "2011" @default.
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