Theoretical studies of symmetric five-membered heterocycle derivatives of carbazole and fluorene: precursors of conducting polymers.
Structures, electron ionization and excitation energies, and electron density distribution are studied for carbazole and fluorene derivatives substituted symmetrically by thiophene, ethylenodioxythiophene, furane, or pyrrole. The calculated properties of the molecules directly or indirectly mimic molecular parameters that are important for the design of processes of polymerization or for modeling the final polymer. The studies have been focused on the variation in the properties as a function of the chemical composition of the central fragment and the external rings. The calculated properties of consecutive oligomers indicate their fast convergence to values characterizing polymers.
Doskocz
Jacek
J
Computational Center for Molecular Structure and Interactions, Jackson State University, Jackson, MS 39217, USA.
Doskocz
Marek
M
Roszak
Szczepan
S
Soloducho
Jadwiga
J
Leszczynski
Jerzy
J
D002227:Carbazoles / Q000737:chemistry*; D003198:Computer Simulation; D004553:Electric Conductivity; D005449:Fluorenes / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D011108:Polymers / Q000138:chemical synthesis* / Q000737:chemistry; D013876:Thiophenes / Q000737:chemistry
D002227:Carbazoles; D005449:Fluorenes; D011108:Polymers; D013876:Thiophenes