Density functional theory (B3LYP/6-31G*) study of oligothiophenes in their aromatic and polaronic states

被引：74

作者：

Bouzzine, SM

Bouzakraoui, S

Bouachrine, M

Hamidi, M

机构：

[1] Univ My Ismail, Fac Sci & Tech, Lab Rech Macromol & Modelisat, Errachidia 5200, Morocco

[2] Univ My Ismail, Fac Sci & Tech, Lab Chim Theor Appl, Errachidia 5200, Morocco

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2005年 / 726卷 / 1-3期

关键词：

Oligothiophenes; neutral state; polaronic state; bridging effect; DFT;

D O I：

10.1016/j.theochem.2005.04.023

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this paper, we report a theoretical study of oligothiophenes (from the dimer to the octamer) in their neutral and oxidized states based on DFT (B3LYP/6-31G*) calculations and focusing the discussion on the influence of chain length on conformational and optoelectronic properties. The bridging effect by CH2, SiH2, C=O and C=C(CN)(2) on the optoelectronic properties of the octamer will then be investigated. The obtained results are close to available experimental ones. While structural parameters of neutral oligomers do not change significantly, the oligomers become planar and show a quinoidal character after oxidation. The bridging by C=C(CN)(2) significantly decreases the octamer's band gap. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：271 / 276

页数：6

共 50 条

[21] Simulation of proton migration pathways in phenolsulfonic acid-based membranes by B3LYP/6-31G** DFT calculations
Zyubina, T. S.
RUSSIAN CHEMICAL BULLETIN, 2009, 58 (08) : 1581 - 1588
[22] Simulation of proton migration pathways in phenolsulfonic acid-based membranes by B3LYP/6-31G** DFT calculations
T. S. Zyubina
Russian Chemical Bulletin, 2009, 58 : 1581 - 1588
[23] How does ammonium interact with aromatic groups? A density functional theory (DFT/B3LYP) investigation
Zhu, WL
Tan, XJ
Puah, CM
Gu, JD
Jiang, HL
Chen, KX
Felder, CE
Silman, I
Sussman, JL
JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (42): : 9573 - 9580
[24] FT-IR vibrational spectrum and DFF:B3LYP/6-31G and B3LYP/6-311G structure and vibrational analysis of glycinate-guanidoacetate nickel (II) complex: [Ni(Gly)(Gaa)]
Ramos, Joanna Maria
Versiane, Otavio
Felcman, Judith
Tellez S, Claudio A.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2009, 72 (01) : 182 - 189
[25] AGFD 49-Density functional study of patulin at the B3LYP/6-311++G** level
Appell, Michael
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2008, 235
[26] Vibrational spectra and structure modelling of the h-complexes in 2-biphenylmethanol using B3LYP/6-31G(d) method
Babkov, Lev M.
Baran, Jan
Davydova, Nadejda A.
Pietraszko, A.
Uspenskiy, Kirill E.
SARATOV FALL MEETING 2005: LASER PHYSICS AND PHOTONICS, SPECTROSCOPY AND MOLECULAR MODELING VI, 2006, 6165
[27] C78 IPR fullerenes:: Computed B3LYP/6-31G*//HF/3-21G temperature-dependent relative concentrations
Uhlík, F
Slanina, Z
Ösawa, E
EUROPEAN PHYSICAL JOURNAL D, 2001, 16 (1-3): : 349 - 352
[28] C78 IPR fullerenes: Computed B3LYP/6-31G*//HF/3-21G temperature-dependent relative concentrations
F. Uhlík
Z. Slanina
E. Ōsawa
The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics, 2001, 16 : 349 - 352
[29] Why the Standard B3LYP/6-31G*Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem
Kruse, Holger
Goerigk, Lars
Grimme, Stefan
JOURNAL OF ORGANIC CHEMISTRY, 2012, 77 (23): : 10824 - 10834
[30] Planarization of 1,3,5,7-cyclooctatetraene as a result of a partial rehybridization at carbon atoms:: an MP2/6-31G* and B3LYP/6-311G** study
Krygowski, TM
Pindelska, E
Cyranski, MK
Häfelinger, G
CHEMICAL PHYSICS LETTERS, 2002, 359 (1-2) : 158 - 162

← 1 2 3 4 5 →