Infrared spectra of a model phenol-amine proton transfer complex in nanoconfined CH3Cl.
作者： Katie R. Mitchell-Koch , Ward H. Thompson*
DOI: 10.1021/JP076714E
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摘要: The vibrational spectra of a model phenol-amine proton transfer complex dissolved in CH3Cl solvent confined 12 A radius spherical hydrophobic cavity were calculated using mixed quantum-classical molecular dynamics simulations. reaction free energy the was varied order to explore contributions absorption band from product and reactant species. resulted motionally narrowed spectral linewidths with two distinct peaks for products reactants cases where system undergoes chemical exchange. It found that n = 1 2 excited states combine form diabatic such have both 0 → transitions. strong relationship between instantaneous frequency collective coordinate assists understanding origin features.
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