Ab initio study on the excited state proton transfer mediated photophysics of 3-hydroxy-picolinic acid

作者：Rode Michal F^*; Sobolewski Andrzej L

来源：Chemical Physics, 2012, 409: 41-48.

DOI：10.1016/j.chemphys.2012.10.001

• 3-Hydroxy-picolinic acid
• Excited-state proton transfer
• Molecular photophysics
• Ab initio calculations

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)pi pi* and (1)n pi* excited states stress the importance of conical intersections between the states in governing the photophysics of this system.

• 出版日期2012-12-10