Theoretical Study Of The Geometric, Electronic Structure And Properties Of Alternating Donor-acceptor Conjugated Oligomers: Carbazole (Cbz)-based 3,4-ethylenedioxythiophene (Edot)

Z. El Malki1,2, M. Hamidi2,4, J-P Lére-Porte5, F. Serein-Spirau5, L. Bejjit1, M. Haddad1 and M. Bouachrine1,3,*

1Laboratoire LASMAR (URAC 11), Faculté des Sciences, Université Moulay Ismail Meknès, Maroc

2UCTA, FST Errachidia, Université Moulay Ismaïl, Meknès, Maroc

3ESTM, Université Moulay Ismaïl, Meknès, Maroc

4Faculté Polydisciplinaire d’Errachidia, Université Moulay Ismaïl, Meknès, Maroc

5Hétérochimie Moléculaire et Macromoléculaire, UMR CNRS 5076, Ecole Nationale Supérieure de Chimie de Montpellier, Montpellier, France

Adv. Mater. Lett., 2012, Current Issue, 3 (4), pp 266-272

DOI: 10.5185/amlett.2011.8292

Publication Date (Web): Jul 22, 2012

E-mail: and


In this work the geometrical and electronic properties of (Carbazole-3.4-Ethylenedioxythiophene) (Cbz-Edot) based alternating donor-acceptor conjugated oligomers were studied by the density functional theory (DFT) at the B3LYP level with 6-31G(d) basis set. The acceptors investigated include thiazole (Z), thiadiazole (D), thienopyrazine (TP), thienothiadiazole (TD), benzothiadiazole (BT) and thiadiazolothienopyrazine (TPD). A low band gap will be expected in polymers containing donor-acceptor (D-A) repeating units. In order to predict the band gaps for guiding the synthesis of novel materials with low band gaps, we apply quantum-chemical techniques to calculate the band gaps in several oligomers. The results have been compared with those of thiophene and 3,4-ethylenedioxythiophene polymers with donor-acceptor fragment. The lowest excitation energies (Eex) and the maximal absorption wavelength (λabs) are studied using the time dependent density functional theory (TD-DFT), method. The electronic transitions of the absorption spectrum derived by TD-DFT method give useful structural and electronic information for designing novel conducting organic polymer materials. The theoretical results suggest that both the acceptor strength and the stable geometry contribute significantly to the electronic properties of alternating donor-acceptor conjugated copolymers.


Carbazole, 3.4-ethylenedioxythiophene,theoretical electronic properties, low band gap, DFT, donor-acceptor.

Current Issue

Advanced Materials Congress Celebrating 10th Years of Establishment

Secure Management of Networked Batteries for Building Integrated Photovoltaics (BIPV) Systems  

The Cause of 100-year Low Carbonated Concrete of the Bridge 

Organic Montmorillonite Intercalated Nano-composites Prevent Post-Surgical Associated Infections

Morphology/tensile Performance Relationship for LLDPE/PP Double Gated Injected Blends

Preparation and Characterization of Nickel Ferrite Nanoparticles via Sol-gel Method

Nitrogen-doped Diamond Nanowire Gas Sensor for the Detection of Methane

Manufacture of Functional Open-cell Al Foams with Recycled Al Scraps using NaCl Ball Space Holder 

Vilsmeier-Haack Transformations under Non Classical Conditions

New Application of Highly Vesicular Basalt from Jabel Isbil Volcano (Dhamar-Rada'a Volcanic Field), Yemen

An Assessment of Tribological Characteristics under different Operating Condition

Functional Bi Coatings as A Perspective Material for Radiation Shields Production against Electron Radiation

Effects of Silica Modified NiFe2O4 on the Dielectric and Electrical Properties of NiFe2O4 filled Poly (methyl methacrylate) Composites

Previous issues
The Journey of a Decade to Advancing Materials Are the Electrospun Polymers Polymeric Fibers? Mechanical and Thermal Properties of Composite Material and Insulation for a Single Walled Tank for Cryogenic Liquids Prediction of Long-Term Behavior for Dynamically Loaded TPU Investigation of Doped Titanium Dioxide in Anatase Phase. Study ab initio using Density Functional Theory Comparison between Single Al2O3 or HfO2 Single Dielectric Layers and their Nanolaminated Systems Preparation of Stable and Optimized Antibody-gold Nanoparticle Conjugates for Point of Care Test Immunoassays Resonance-Based Temperature Sensors using a Wafer Level Vacuum Packaged SOI MEMS Process Integrated System Based on the Hall Sensors Incorporating Compensation of the Distortions The Efficacy of Cinnamomum Tamala as a Potential Antimicrobial Substance against the Multi-Drug Resistant Enterococcus Faecalis from Clinical Isolates The Effect of Complexing Reagent on Structural, Electrical and Optical Properties of CuS Thin Film Laser Cladding of Fluorapatite Nanopowders on Ti6Al4V Preparation and Evaluation of Sulfonate Polyethylene Glycol Borate Ester as a Modifier of Functional Properties of Complex Petroleum Lithium Grease

Upcoming Congress

Knowledge Experience at Sea TM