Study of Proton Transfer Reaction Dynamics in Pyrrole 2-Carboxyldehyde

Autor:	Chowdhury, Papia, Kumar, Rakesh, Sati, Prakash Chandra, Pathak, Anirban
Rok vydání:	2009
Předmět:	Physics - Atomic and Molecular Clusters Physics - Atomic Physics Physics - Chemical Physics Physics - Computational Physics
Druh dokumentu:	Working Paper
Popis:	Photophysical and photochemical dynamics of ground state and excited state proton transfer reaction is reported for Pyrrole 2-Carboxyldehyde (PCL). Steady state absorption and emission measurements are conducted in PCL. The theoretical investigation is done by using different quantum mechanical methods (e.g. Hartree Fock, DFT, MP2, CCSD etc.). The reaction pathway and two dimensional potential energy surfaces are computed in various level of theory. A transition state is also reported in gas phase and reaction filed calculation. It is established that PCL forms different emitting species in different media. A large Stokes shifted emission band, which is attributed to species undergoing excited state intramolecular proton transfer, is observed in hydrocarbon solvent. Intermolecular proton transfer is observed in hydroxylic polar solvent. Experimental observations yield all possible signatures of intramolecular and intermolecular proton transfer in excited state of PCL. The origins of these signatures have been explained successfully using corresponding quantum mechanical theories. Comment: 22 Pages, 10 figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/0901.3830 Zobrazit plný text záznamu View this record from Arxiv