Conformational analysis of 2,2 '-bithiophene under interaction of external electric field defined by point charges
文献类型：期刊论文
| 作者 | Zhao JW |
| 刊名 | chemical physics letters
 |
| 出版日期 | 2002 |
| 卷号 | 351期号:5-6页码:481-485 |
| 关键词 | SEMIEMPIRICAL METHODS POLARIZABILITIES POLYTHIOPHENES OPTIMIZATION BITHIOPHENE PARAMETERS MODEL WELL |
| ISSN号 | 0009-2614 |
| 通讯作者 | zhao jw |
| 中文摘要 | conformational analysis of 2,2'-bithiophene (bt) under the influence of an electric field (ef) constructed by point charges has been performed by using semi-empirical austin model 1 (am1) and parametric model number 3 (pm3) calculations. when the ef perpendicular to the molecular conjugation chain is applied, both am1 and pm3 calculations show an energy increase of the anti-conformation. am1 predicts that the global minimum shifts to syn-conformation when the ef strength is larger than a critical value. and pm predicts that the local minimum in anti-conformation vanishes. this kind of ef effect has been ascribed to the ef and dipole moment interaction. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000173490800022 |
| 公开日期 | 2010-11-03 |
| 源URL | [http://202.98.16.49/handle/322003/18823]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Zhao JW. Conformational analysis of 2,2 '-bithiophene under interaction of external electric field defined by point charges[J]. chemical physics letters,2002,351(5-6):481-485. |
| APA | Zhao JW.(2002).Conformational analysis of 2,2 '-bithiophene under interaction of external electric field defined by point charges.chemical physics letters,351(5-6),481-485. |
| MLA | Zhao JW."Conformational analysis of 2,2 '-bithiophene under interaction of external electric field defined by point charges".chemical physics letters 351.5-6(2002):481-485. |
入库方式： OAI收割
来源：长春应用化学研究所
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