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E-Journal of Chemistry
Volume 8, S1, Pages S195-S202

DFT and TD-DFT Study of Structure and Properties of Semiconductive Hybrid Networks Formed by Bismuth Halides and Different Polycyclic Aromatic Ligands

Y. Belhocine1,2 and M. Bencharif1,2

1Rennes Chemistry Department (UMR CNRS 6226), University of Rennes 1, Général Leclerc Avenue, Rennes Cedex, 35042, France
2Faculty of Sciences, Department of Chemistry, Mentouri University, Constantine, Algeria

Received 4 April 2011; Accepted 7 June 2011

Copyright © 2011 Hindawi Publishing Corporation. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


The structure and spectroscopic properties of polycyclic aromatic ligands of 2,3,6,7,10,11-hexakis (alkylthio) triphenylene (alkyl: methyl, ethyl, and isopropyl; corresponding to the abbreviations of the molecules: HMTT, HETT and HiPTT) were studied using density functional theory (DFT) and time dependent density functional theory (TD-DFT) methods with triple-zeta valence polarization (TZVP) basis set. It was shown that the type of functional theory used, Becke-Perdew (BP) and Leeuwen-Baerends (LB94) implemented in Amsterdam Density functional (ADF) program package, does not have essential influence on the geometry of studied compounds in both ground and excited states. However, significant differences were obtained for the band gap values with relativistic effects of the zero order regular approximation scalar corrections (ZORA) and LB94 functional seems to reproduce better the experimental optical band gap of these systems.