Quantum Chemistry Study on the Cl Doped Oligothiophene

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Quantum Chemistry Study on the Cl Doped Oligothiophene

更新时间：2026-07-10

- Quantum Chemistry Study on the Cl Doped Oligothiophene
- Vol. 14, Issue 2, Pages: 47-49(2009)
- 作者机构：
  
  哈尔滨理工大学化学与环境工程学院
- 作者简介：
- 基金信息：
- DOI：
  CLC： O633.5
- Published：2009
- 稿件说明：
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MU Hong-jing. Quantum Chemistry Study on the Cl Doped Oligothiophene[J]. 2009, 14(2): 47-49.
DOI：

MU Hong-jing. Quantum Chemistry Study on the Cl Doped Oligothiophene[J]. 2009, 14(2): 47-49. DOI：

摘要

采用密度泛函理论B3LYP方法

在6-31G基组水平下

对聚噻吩未掺杂体系及其掺杂体系进行了计算

根据几何、前线轨道和原子电荷的计算结果

分析了掺杂剂与聚噻吩链上极子异构区的作用.修正了以前研究工作中不考虑掺杂剂

而认为聚噻吩链上的电子得失是完全的这一缺欠.

Abstract

The geometry structures of undoped

and Cl doped oligothiophene(containing 6 thiophene rings) are optimized using density functional theory(DFT) at the B3LYP/6-31G(d) level as implemented in GAUSSIAN 03 program.The interactions between the dopant Cl and the skeleton carbon atoms are analyzed according to the calculated results of geometries

frontier orbitals

and the atomic charges.This work reflects a real doped oligothiophene system

which reduces the limitation of neglecting the dopant by traditional treatm...

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