Conformational and orientational analyses of 2,2 '-bithiophene under interaction of external electric field constructed by point charges
文献类型：期刊论文
| 作者 | Zhao JW |
| 刊名 | synthetic metals
 |
| 出版日期 | 2002 |
| 卷号 | 128期号:3页码:261-266 |
| 关键词 | MOLECULAR-CONFORMATION SEMIEMPIRICAL METHODS TORSION ANGLE POLARIZABILITIES POLYTHIOPHENES OPTIMIZATION DERIVATIVES PARAMETERS POLYENES STATES |
| ISSN号 | 0379-6779 |
| 通讯作者 | zhao jw |
| 中文摘要 | the fully relaxed single-bond torsional potentials and orientation-related rotational potentials of 2,2'-bithiophene (bt) under the interaction of an external electric field (ef) constructed by point charges have been evaluated with semi-empirical ami and pm3 calculations. the torsional potentials are sensitive to both ef strength and direction. while the ef is parallel to the molecular long axis, the torsional barrier around c-x-c-x' bond obviously rises with increasing the ef strength, whereas the relative energies of syn and anti minima show a slight change. the interaction between the ef and the induced dipole moment has been proposed to elucidate this observation. on the other hand, the relative energy difference between the syn and anti minima shows an obvious change, while the ef is perpendicular to the molecular long axis. this feature has been ascribed to the interaction between the ef and the permanent dipole moment of bt. furthermore, conformational and orientational analyses in two dimensions have been carried out by changing the torsional and rotational angles in the different ef. the conformation and orientation of a gas-phase bt in the ef are governed by both the above factors. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000176040500005 |
| 公开日期 | 2010-11-03 |
| 源URL | [http://202.98.16.49/handle/322003/18535]  |
| 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 and orientational analyses of 2,2 '-bithiophene under interaction of external electric field constructed by point charges[J]. synthetic metals,2002,128(3):261-266. |
| APA | Zhao JW.(2002).Conformational and orientational analyses of 2,2 '-bithiophene under interaction of external electric field constructed by point charges.synthetic metals,128(3),261-266. |
| MLA | Zhao JW."Conformational and orientational analyses of 2,2 '-bithiophene under interaction of external electric field constructed by point charges".synthetic metals 128.3(2002):261-266. |
入库方式： OAI收割
来源：长春应用化学研究所
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