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Density Functional Theory and Time-Resolved Resonance Raman Investigation of the Photocyclization of 2-Pyridyl Phenyl Ketone in Acid Solution

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journal contribution
posted on 12.03.2009, 00:00 by Xiangguo Guan, Yong Du, Jiadan Xue, David Lee Phillips
Density functional theory computations and nanosecond time-resolved resonance Raman (ns-TR3) spectroscopy experiments were done to study the photocyclization of 2-pyridyl phenyl ketone in acid solution. The most probable cyclization pathway was assigned to the reaction RX1, which had the lowest free-energy barrier. The factors that determine the free-energy barriers among the different reactions examined were discussed. Solvent effects on these reactions were also explored by calculations that included a polarizable continuum model for the bulk solvent effect.