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Theoretical study of excited state proton transfer in pyrrole-2-carboxylic acid
Authors:Dibakar Sahoo  Tirthapratim Adhikary  Papia Chowdhury
Institution:Department of Spectroscopy , Indian Association for the Cultivation of Science , Jadavpur, Kolkata 700032, India
Abstract:Pyrrole 2-carboxylic acid (PCA) shows dual emission (310 nm and 430 nm) in water on photo-excitation, which indicates that more than one species is in the excited state. This paper reports on the quantum chemical analysis of pyrrole 2-carboxylic acid (PCA) in the light of a possible excited state proton transfer. Dipole moment, excited state energy and findings in molecular orbital calculations (HOMO, LUMO) establish that PCA is a likely candidate for transfer of a proton from the pyrrole moiety to the C=O of carboxylic moiety (possible zwitterionic form) in the excited state. Overall, the computed predicted results of intramolecular and intermolecular excited state proton transfer corroborates the experimental results.
Keywords:intramolecular proton transfer  zwitterions  pyrrole 2-carboxylic acid  potential energy
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