中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 期刊论文
题名: Concerted Mechanisms of Excited-State Proton Intramolecular Transfer for Bis-2,4-(2-benzoxazolyl)-hydroquinone and Its Derivatives
作者: Bao, Dongshuai1;  Wang, Meishan1;  Yang, Chuanlu1;  Yang, Yunfan2;  Ma, Xiaoguang1
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2017-11-02
DOI: 10.1021/acs.jpca.7b07753
卷: 121, 期:43, 页:8217-8226
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: The concerted mechanisms of excited state intramolecular proton transfer (ESIPT) of bis-2,4-(2-benzoxazolyl)-hydroquinone (BBHQ') and its derivatives (BBHQ'(-) and DHBO') have been investigated using the density functional theory (DFT) and the time-dependent density functional theory (TDDFT). The calculated absorption and emission spectra of BBHQ' and its derivatives are in good agreement with the experimental results. The calculated bond lengths, bond angles, and IR vibrational spectra linked with hydrogen bond of molecular BBHQ' in the S-0 and S-1 states demonstrate that the hydrogen bond is strengthened in the S-1 state. Compared to BBHQ', BBHQ'(-) has a weak change of hydrogen bond between the S-1 and S-0 states. The calculation results show that there are three stable structures of BBHQ in the S-1 state. We find that the structure corresponding to the 481 nm fluorescence spectrum corresponds to BBHQ'-A rather than BBHQ'-K (Tetrahedron Lett., 2016, 57, 3518). The calculated frontier molecular orbitals (MOs) indicate the nature of the charge distribution and the trend of proton transfer of BBHQ'-A. The constructed potential energy surfaces of BBHQ and DBHO' further elucidate the proposed mechanism that one-proton or two-proton transfer can happen (stepwise or synchronous) in the S-1 states. The proposed ESIPT mechanism can provide a good explanation of the phenomenon of fluorescence quenching of BBHQ and its derivatives. Finally, the weak interaction types are discriminated through the reduced density gradient (RDG) analyses of BBHQ., and BBHQ'(-).
关键词[WOS]: TRANSITION-STATES ;  BORATE COMPLEXES ;  HYDROXIDE IONS ;  DYNAMICS ;  BENZOXAZOLE ;  DENSITY ;  SENSOR ;  WATER ;  6-HYDROXYQUINOLINE ;  PHOTOCHEMISTRY
语种: 英语
WOS记录号: WOS:000414622800006
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/149711
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item:

There are no files associated with this item.


作者单位: 1.Ludong Univ, Sch Phys & Optoelect Engn, Yantai 264025, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Bao, Dongshuai,Wang, Meishan,Yang, Chuanlu,et al. Concerted Mechanisms of Excited-State Proton Intramolecular Transfer for Bis-2,4-(2-benzoxazolyl)-hydroquinone and Its Derivatives[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2017,121(43):8217-8226.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Bao, Dongshuai]'s Articles
 [Wang, Meishan]'s Articles
 [Yang, Chuanlu]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Bao, Dongshuai]‘s Articles
 [Wang, Meishan]‘s Articles
 [Yang, Chuanlu]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace