Time-dependent density functional theory as a tool for isomer assignments of hydrogen-bonded solute.solvent clusters.

Abstract

Can isomer structures of hydrogen-bonded solute x solvent clusters be assigned by correlating gas-phase experimental S0 <--> S1 transitions with vertical or adiabatic excitation energies calculated by time-dependent density functional theory (TD-DFT)? We study this question for 7-hydroxyquinoline (7HQ), for which an experimental database of 19 complexes and… (More)
DOI: 10.1021/jp801044x

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