M. Rode, A. Sobolewski
Dec 10, 2012
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12
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Journal
Chemical Physics
Abstract
Abstract The photophysics of 3-hydroxy-picolinic acid (3-hydroxypyridine-2-carboxylic acid) has been investigated with the aid of theoretical quantum chemistry methods. It is shown that the carboxylic group of the system serves as a transmitter of the proton between the oxygen atom of the hydroxyl group and the nitrogen atom of the ring. The two-dimensional minimum-energy potential-energy surfaces computed for the ground state and for the two lowest 1 ππ ∗ and 1 nπ ∗ excited states stress the importance of conical intersections between the states in governing the photophysics of this system.