Photochemistry of hydrogen-bonded aromatic pairs: Quantum dynamical calculations for the pyrrole-pyridine complex.


The photochemical dynamics of the pyrrole-pyridine hydrogen-bonded complex has been investigated with computational methods. In this system, a highly polar charge-transfer state of (1)pipi* character drives the proton transfer from pyrrole to pyridine, leading to a conical intersection of S(1) and S(0) energy surfaces. A two-sheeted potential-energy surface… (More)
DOI: 10.1073/pnas.0801062105

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