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The excited-state proton transfer mechanism in water-bridged 4-hydroxybenzoate: spectroscopy and DFT/TDDFT studies
Cheng, Jinling1,2; Liu, Di1; Wang, Miao1
刊名RSC ADVANCES
2014
DOI10.1039/c4ra02746a
4期:51页:27078-27083
收录类别SCI
文章类型Article
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
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.
语种英语
WOS记录号WOS:000338640200066
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/145473
专题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
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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.
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