The excited-state proton transfer mechanism in water-bridged 4-hydroxybenzoate: spectroscopy and DFT/TDDFT studies
文献类型：期刊论文
| 作者 | Cheng, Jinling1,2; Liu, Di1; Wang, Miao1 |
| 刊名 | rsc advances
 |
| 出版日期 | 2014 |
| 卷号 | 4期号:51页码:27078-27083 |
| 英文摘要 | the excited-state proton transfer (espt) behavior of 4-hydroxybenzoic acid is studied by means of steadystate spectroscopy and theoretical calculations to obtain insight of the excited state dynamics. the large stokes shift for 4-hydroxybenzoate (4hb) at the ph value of the microenvironment of 6.74 indicates that the espt process took place. the proton transfer dynamics of the water-bridged complexes, 4hb center dot (h2o)(x), with two different water chain lengths is investigated using density functional theory and time-dependent density functional theory. the constructed potential energy curves among the optimized 4hb center dot (h2o)(x) (enol form) and 4kb center dot (h2o)(x) (keto form) geometries at the ground and the first singlet excited state indicate that the espt indeed occurs as the barrier is less than 10 kcal mol(-1). in addition, the driving force is confirmed by nbo population analysis. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | coupled electron-transfer ; atom-transfer ; ammonia-wire ; base-pairs ; gas-phase ; dynamics ; acids ; antioxidant ; temperature ; model |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000338640200066 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/145473]  |
| 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 | 1.Dalian Univ Technol, Sch Chem, State Key Lab Fine Chem, Dalian 116024, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Cheng, Jinling,Liu, Di,Wang, Miao. The excited-state proton transfer mechanism in water-bridged 4-hydroxybenzoate: spectroscopy and DFT/TDDFT studies[J]. rsc advances,2014,4(51):27078-27083. |
| APA | Cheng, Jinling,Liu, Di,&Wang, Miao.(2014).The excited-state proton transfer mechanism in water-bridged 4-hydroxybenzoate: spectroscopy and DFT/TDDFT studies.rsc advances,4(51),27078-27083. |
| MLA | Cheng, Jinling,et al."The excited-state proton transfer mechanism in water-bridged 4-hydroxybenzoate: spectroscopy and DFT/TDDFT studies".rsc advances 4.51(2014):27078-27083. |
入库方式： OAI收割
来源：大连化学物理研究所
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