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

[41] FT-IR vibrational spectrum and DFT:B3LYP/6-31G structure and vibrational analysis of guanidinoaceticserinenickel(II) complex:: [Ni(GAA)(Ser)]
Ramos, Joanna Maria
Versiane, Otavio
Felcman, Judith
Tellez Soto, Claudio A.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2007, 67 (3-4) : 1037 - 1045
[42] A B3LYP/6-31+G(d) study of the reaction pathways and conformational preference in a model Chichibabin reaction
Rudnitskaya, Aleksandra
Toeroek, Bela
Dransfield, Timothy
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2011, 963 (01) : 191 - 199
[43] B3LYP density functional study on spectroscopic properties of CuO- and CuS-
Midda, S
Bera, NC
Das, AK
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2005, 105 (01) : 43 - 47
[44] Computational study of the stability of the hydrogen bonds with 22 hetearomatics molecules, so-called "Molecules of the Future," using ab initio: B3LYP (6-31G(d)) method
Morales, Jem
Gonzalez, Maria
Santiago, Carilis
Juan G, Estevez
Torres, Carlos
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 243
[45] Novel H-bonded base dimers as repeat units for information-bearing self-associative duplexes: A B3LYP/6-31G*search
Neihsial, Siamkhanthang
Lyngdoh, Richard H. Duncan
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2008, 29 (11) : 1788 - 1797
[46] B3LYP/6-311++G** study of the boat conformations of glucose.
Appell, MD
Momany, FA
Willett, JL
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2003, 225 : U256 - U256
[47] Pyridine and s-triazine as building blocks of nonionic organic superbases -: a density functional theory B3LYP study
Despotovic, Ines
Kovacevic, Borislav
Maksic, Zvonimir B.
NEW JOURNAL OF CHEMISTRY, 2007, 31 (03) : 447 - 457
[48] Strong acidity of some polycyclic aromatic compounds annulated to a cyclopentadiene moiety and their cyano derivatives - A density functional B3LYP study
Vianello, R
Maksic, ZB
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 2005, 2005 (16) : 3571 - 3580
[49] PROPERTIES OF HYDROGEN-BONDED COMPLEXES OBTAINED FROM THE B3LYP FUNCTIONAL WITH 6-31G(D,P) AND 6-31+G(D,P) BASIS-SETS - COMPARISON WITH MP2/6-31+G(D,P) RESULTS AND EXPERIMENTAL-DATA
DELBENE, JE
PERSON, WB
SZCZEPANIAK, K
JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (27): : 10705 - 10707
[50] Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)
Maxwell, Peter
Martin Pendas, Angel
Popelier, Paul L. A.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 18 (31) : 20986 - 21000

← 1 2 3 4 5 →