Performance of time-dependent density functional theory on twisted intramolecular charge transfer state of emerging visible light photoswitches
文献类型：期刊论文
| 作者 | Liu, Yan; Luo, Jian |
| 刊名 | Journal of photochemistry and photobiology a-chemistry
 |
| 出版日期 | 2019-02-15 |
| 卷号 | 371页码:336-340 |
| 关键词 | Molecular motor Molecular machine Photoisomerization Hula twist Benchmark |
| ISSN号 | 1010-6030 |
| DOI | 10.1016/j.jphotochem.2018.11.018 |
| 通讯作者 | Luo, jian(luojian@dicp.ac.cn) |
| 英文摘要 | Hemithioindigo dyes (htis) are a class of emerging visible light photoswitches. by using m06, m062x, b3lyp and bmk density functionals, we have investigated the local excited (le) state and twisted intramolecular charge transfer (tict) state of htis. both the two excited states are located in htis z1 and z2 after combining the results of all functionals. the formation of either the le or tict state is found to be controlled by the direction of the c-2-c-3 single bond rotation. different functionals are found to have intrinsic biases on le and tict states. thus, a reasonable combination of various functionals is a convenient method to investigate a system possessing multiple excited-state minima. we recommend a combination of the m06 and m062x functionals. |
| WOS关键词 | EXCITED-STATE ; PROTON-TRANSFER ; DYNAMICS ; PHOTOISOMERIZATION ; SPECTROSCOPY ; ABSORPTION ; THERMOCHEMISTRY ; FLUORESCENCE ; LIMITATIONS ; PEPTIDES |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Physical |
| 语种 | 英语 |
| WOS记录号 | WOS:000457664600040 |
| 出版者 | ELSEVIER SCIENCE SA |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2372819 |
| 专题 | 大连化学物理研究所 |
| 通讯作者 | Luo, Jian |
| 作者单位 | Chinese Acad Sci, DICP, State Key Lab Mol React Dynam, 457 Zhongshan Rd, Dalian 116023, Liaoning, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Yan,Luo, Jian. Performance of time-dependent density functional theory on twisted intramolecular charge transfer state of emerging visible light photoswitches[J]. Journal of photochemistry and photobiology a-chemistry,2019,371:336-340. |
| APA | Liu, Yan,&Luo, Jian.(2019).Performance of time-dependent density functional theory on twisted intramolecular charge transfer state of emerging visible light photoswitches.Journal of photochemistry and photobiology a-chemistry,371,336-340. |
| MLA | Liu, Yan,et al."Performance of time-dependent density functional theory on twisted intramolecular charge transfer state of emerging visible light photoswitches".Journal of photochemistry and photobiology a-chemistry 371(2019):336-340. |
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来源：大连化学物理研究所
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