On the fluorescence of pyrrole derivative oligomer

Abstract

In this work we have investigated the ground state and others eletronic properties of the biosensor 3-methyl pyrrole-4-carboxilic acid (MPC) oligomers and related compounds. We considered the systems described by a DFT/B3LYP/6-31G* type Hamiltonian and explored the effects due to the presence of conformational defects. Furthermore the excited states have been determined by a post Hartree-Fock CI methodology. The results revealed the existence of different electronic patterns for the MPC if compared to the ones existing for the oligopyrrole derivative systems. The response of one of investigated polymers (MPC) was found to be critically dependent on the radicals linked to the studied oligomer chain structure so that the electronic structure analyses should be easily improved by choosing a proper set of preparation parameters to design conducting polymers with desirable properties. (c) 2007 Elsevier B.V. All rights reserved.