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
收藏
页码：271 / 276
页数：6
相关论文
共 50 条
  • [1] A B3LYP/6-31G** study on the chlorination of ammonia by hypochlorous acid
    Andrés, J
    Canle, M
    García, MV
    Vázquez, LFR
    Santaballa, JA
    CHEMICAL PHYSICS LETTERS, 2001, 342 (3-4) : 405 - 410
  • [2] IR vibrational assignments for TATB from the density functional B3LYP/6-31G(d) method
    Huang, Z
    Chen, B
    Gao, GQ
    JOURNAL OF MOLECULAR STRUCTURE, 2005, 752 (1-3) : 87 - 92
  • [3] PubChemQC B3LYP/6-31G*//PM6 Data Set: The Electronic Structures of 86 Million Molecules Using B3LYP/6-31G*Calculations
    Nakata, Maho
    Maeda, Toshiyuki
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2023, 63 (18) : 5734 - 5754
  • [4] B3LYP/6-31G*, RHF/6-31G*and MM3 heats of formation of disaccharide analogs
    French, AD
    Kelterer, AM
    Johnson, GP
    Dowd, MK
    JOURNAL OF MOLECULAR STRUCTURE, 2000, 556 (1-3) : 303 - 313
  • [5] Density Functional Theory [B3LYP/6-311G(d,p)] Study of a New Copolymer Based on Carbazole and (3,4-Ethylenedioxythiophene) in Their Aromatic and Polaronic States
    El Malki, Z.
    Bouzzine, S. M.
    Bejjit, L.
    Haddad, M.
    Hamidi, M.
    Bouachrine, M.
    JOURNAL OF APPLIED POLYMER SCIENCE, 2011, 122 (05) : 3351 - 3360
  • [6] B3LYP/6-31G* computations of C60F36(g) isomers
    Slanina, Z
    Boltalina, OV
    Kobayashi, K
    Nagase, S
    FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES, 2004, 12 (03) : 691 - 695
  • [7] IR and Raman vibrational assignments for metal-free phthalocyanine from density functional B3LYP/6-31G(d) method
    Zhang, XX
    Bao, M
    Pan, N
    Zhang, YX
    Jiang, JZ
    CHINESE JOURNAL OF CHEMISTRY, 2004, 22 (04) : 325 - 332
  • [8] IR and Raman Vibrational Assignments for Metal-free Phthalocyanine from Density Functional B3LYP/6-31G(d) Method
    张宪玺
    鲍猛
    潘娜
    张跃兴
    姜建壮
    Chinese Journal of Chemistry, 2004, (04) : 325 - 332
  • [9] B3LYP/6-31G* conformational landscape in vacuo of some pterocarpan stereoisomers with biological activity
    Alagona, G
    Ghio, C
    Monti, S
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2004, 6 (10) : 2849 - 2857
  • [10] Enthalpy-entropy interplay for C36 cages:: B3LYP/6-31G* calculations
    Slanina, Z
    Uhlík, F
    Zhao, X
    Osawa, E
    JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (12): : 4933 - 4937
12345