title: Density functional theory and time-resolved resonance Raman investigation of the photocyclization of 2-pyridyl phenyl ketone in acid solution.
abstract: Density functional theory computations and nanosecond time-resolved resonance Raman (ns-TR(3)) 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.
authors.affiliation: Department of Chemistry, The University of Hong Kong, Pokfulam Road, Hong Kong, PR China.
authors.forename: Xiangguo
authors.initials: X
authors.lastname: Guan
authors.forename: Yong
authors.initials: Y
authors.lastname: Du
authors.forename: Jiadan
authors.initials: J
authors.lastname: Xue
authors.forename: David Lee
authors.initials: DL
authors.lastname: Phillips