The Photoisomerization of 11-cis-Retinal Protonated Schiff Base in Gas Phase: Insight from Spin-Flip Density Functional Theory
文献类型：期刊论文
| 作者 | Zhou, Panwang; Liu, Jianyong; Han, Keli; He, Guozhong |
| 刊名 | journal of computational chemistry
 |
| 出版日期 | 2014-01-15 |
| 卷号 | 35期号:2页码:109-120 |
| 关键词 | spin-flip density functional theory photoisomerization PSB3 PSB11 |
| 通讯作者 | 韩克利 |
| 英文摘要 | this extensive theoretical study employed the spin-flip density functional theory (sfdft) method to investigate the photoisomerization of 11-cis-retinal protonated schiff base (psb11) and its minimal model tzt-penta-3,5-dieniminium cation (psb3). our calculated results indicate that sfdft can perform very well in describing the ground- and excited-state geometries of psb3 and psb11. we located the conical intersection (ci) point and constructed the photoisomerization reaction path of psb3 and psb11 by using the sfdft method. to further verify the sfdft results, we computed the energy profiles along the constructed linearly interpolated internal coordinate (liic) pathways by using high-level theoretical methods, such as the eom-ccsd, cr-eom-ccsd(t), caspt2, nevpt2, and xmcqdpt2 methods. the sfdft method predicts that the photoisomerization of psb3 is barrierless, in accordance with previous complete-active-space self-consistent-field (casscf) results. however, an energy barrier is predicted along the liic pathways of psb11. this finding is different from previous casscf results and may indicate that the photoisomerization of psb11 in gas phase is similar to that in solution. however, the higher spin contamination of the sfdft method in the vicinity of the ci point caused the located ci geometry to deviate from that of the real ci. in addition, the liic pathways are only approximations to the minimum energy path (mep). thus, further experimental and theoretical studies are needed to verify the existence of an energy barrier along the photoisomerization reaction path of psb11 in gas phase. (c) 2013 wiley periodicals, inc. |
| WOS标题词 | science & technology ; physical sciences |
| 学科主题 | 物理化学 |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | retinal chromophore model ; potential-energy surfaces ; excited-state relaxation ; coupled-cluster methods ; multiconfigurational perturbation-theory ; cis-trans isomerization ; ab-initio dynamics ; rhodopsin chromophore ; conical intersection ; femtosecond fluorescence |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000327853300002 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/144226]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhou, Panwang,Liu, Jianyong,Han, Keli,et al. The Photoisomerization of 11-cis-Retinal Protonated Schiff Base in Gas Phase: Insight from Spin-Flip Density Functional Theory[J]. journal of computational chemistry,2014,35(2):109-120. |
| APA | Zhou, Panwang,Liu, Jianyong,Han, Keli,&He, Guozhong.(2014).The Photoisomerization of 11-cis-Retinal Protonated Schiff Base in Gas Phase: Insight from Spin-Flip Density Functional Theory.journal of computational chemistry,35(2),109-120. |
| MLA | Zhou, Panwang,et al."The Photoisomerization of 11-cis-Retinal Protonated Schiff Base in Gas Phase: Insight from Spin-Flip Density Functional Theory".journal of computational chemistry 35.2(2014):109-120. |
入库方式： OAI收割
来源：大连化学物理研究所
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