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• W3083190321 startingPage "7893" @default.
• W3083190321 abstract "Proton transfer (PT) in an interaction system of a hydroxyl–amino group (OH–NH) plays a crucial role in photoinduced DNA and enzyme damage. A phenol–ammonia cluster is a prototype of an OH–NH interaction and is sometimes used as a DNA model. In the present study, the reaction dynamics of phenol–ammonia cluster cations, [PhOH–(NH3)n]+ (n = 1–5), following ionization of the neutral parent clusters, were investigated using a direct ab initio molecular dynamics (AIMD) method. In all clusters, PTs from PhOH+ to (NH3)n were found postionization, the reaction of which is expressed as PhOH+–(NH3)n → PhO–H+(NH3)n. The time of the PT was calculated as 43 (n = 1), 26 (n = 2), and 13 fs (n = 3–5), suggesting that the rate of PT increases with an increase in n and is saturated at n = 3–5. The difference in the PT rate originates strongly from the proton affinity of the (NH3)n cluster. In the case of n = 3–5, a second PT was found, the reaction of which is expressed as PhO–H+(NH3)n → PhO–NH3–H+(NH3)n−1, and a third PT occurred at n = 4 and 5. The time of the PT was calculated as 10–13 (first PT), 80–100 (second PT), and 150–200 fs (third PT) in the case of larger clusters (n = 4 and 5). The reaction mechanism based on the theoretical results is discussed herein." @default.
• W3083190321 created "2020-09-11" @default.
• W3083190321 creator A5004422424 @default.
• W3083190321 creator A5011963582 @default.
• W3083190321 date "2020-09-03" @default.
• W3083190321 modified "2023-09-27" @default.
• W3083190321 title "Proton Transfer Reaction Rates in Phenol–Ammonia Cluster Cation" @default.
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• W3083190321 doi "https://doi.org/10.1021/acs.jpca.0c05688" @default.
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