Theoretical Investigation of an Excited-State Intramolecular Proton-Transfer Mechanism for an Asymmetric Structure of 3,7-Dihydroxy-4-oxo-2-phenyl-4H-chromene-8-carbaldehyde: Single or Double?
文献类型：期刊论文
| 作者 | Yang, Yi3; Dong, Liang2; Tang, Zhe1,2; Wang, Yi2; Bao, Dongshuai1; Lv, Meiheng1; Tian, Jing2 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2017-11-23 |
| 卷号 | 121期号:46页码:8807-8814 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/acs.jpca.7b08266 |
| 文献子类 | Article |
| 英文摘要 | 3,7-Dihydroxy-4-oxo-2-phenyl-4H-chromene-8-carbaldehyde in methylcyclohexane solvent was chosen to investigate excited-state intramolecular proton-transfer mechanisms by using a time-dependent density functional theory method. The results show that the single- and double-proton transfer mechanisms are related and exist simultaneously in the excited states, which differs from those reported in previous experiments (Serdiuk, I. E. et al. RSC Adv. 2015, S, 102191-102203). The analyses of bond distance, bond angle, the molecular electrostatic potential surface, and infrared-vibrational spectra show that two intramolecular hydrogen bonds were formed in the S-0 (s)tate, and upon excitation, the two intramolecular hydrogen bonds were strengthened in the S-1 state, which can facilitate the proton-transfer process. The calculated absorption and fluorescence spectra agree well with the experimental results. The constructed potential energy surfaces on the S-1 and S-0 states can explain the proton-transfer process. In the S1 state, three types of proton-transfer processes exist as type 1 (single-proton transfer: H-2 from O-1 to O-3), type 2 (single proton transfer: H-S from O-4 to O-6), and type 3 (double-proton transfer). The relationship of the potential barrier is type 1 (1.02 kcal/mol) < type 2 (1.57 kcal/mol) < type 3 (2.29 kcal/mol), which indicates that type 1 is most susceptible to proton transfer. |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; RAMAN-SPECTROSCOPY ; TRANSFER KINETICS ; 3-HYDROXYFLAVONE ; FLUORESCENCE ; DYNAMICS ; DESIGN ; PROBE ; CHROMOPHORES ; PHOTOPHYSICS |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000416495300008 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/169276]  |
| 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 |
| 通讯作者 | Wang, Yi |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Dalian Polytech Univ, Sch Biol Engn, Dalian 116034, Peoples R China 3.Dalian Polytech Univ, Sch Light Ind & Chem Engn, Dalian 116034, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yang, Yi,Dong, Liang,Tang, Zhe,et al. Theoretical Investigation of an Excited-State Intramolecular Proton-Transfer Mechanism for an Asymmetric Structure of 3,7-Dihydroxy-4-oxo-2-phenyl-4H-chromene-8-carbaldehyde: Single or Double?[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2017,121(46):8807-8814. |
| APA | Yang, Yi.,Dong, Liang.,Tang, Zhe.,Wang, Yi.,Bao, Dongshuai.,...&Tian, Jing.(2017).Theoretical Investigation of an Excited-State Intramolecular Proton-Transfer Mechanism for an Asymmetric Structure of 3,7-Dihydroxy-4-oxo-2-phenyl-4H-chromene-8-carbaldehyde: Single or Double?.JOURNAL OF PHYSICAL CHEMISTRY A,121(46),8807-8814. |
| MLA | Yang, Yi,et al."Theoretical Investigation of an Excited-State Intramolecular Proton-Transfer Mechanism for an Asymmetric Structure of 3,7-Dihydroxy-4-oxo-2-phenyl-4H-chromene-8-carbaldehyde: Single or Double?".JOURNAL OF PHYSICAL CHEMISTRY A 121.46(2017):8807-8814. |
入库方式： OAI收割
来源：大连化学物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。