Sensing Mechanism of Excited-State Intermolecular Hydrogen Bond for Phthalimide: Indispensable Role of Dimethyl Sulfoxide

作     者：Dongdong Wang Tianxin Bai Xue Wang Yuting Xiong Yahui Zhang Zhenqiang Shi Fusheng Zhang Wenqi Lu Guangyan Qing Dongdong Wang;Tianxin Bai;Xue Wang;Yuting Xiong;Yahui Zhang;Zhenqiang Shi;Fusheng Zhang;Wenqi Lu;Guangyan Qing

作者机构：Key Laboratory of Separation Science for Analytical ChemistryDalian Institute of Chemical PhysicsChinese Academy of SciencesDalianLiaoning 116023China Institute of Molecular Sciences and EngineeringShandong UniversityQingdaoShandong 266237China College of Chemistry and Chemical EngineeringWuhan Textile University1 Sunshine RoodWuhanHubei 430200China 

出 版 物：《Chinese Journal of Chemistry》 (中国化学（英文版）)

年 卷 期：2021年第39卷第5期

页      面：1113-1120页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：the National Natural Science Foundation of China(Nos.21775116 and 21922411) DICP Innovation Funding(No.DICP-RC201801) the Liaoning Revitalization Talents Program(No.XLVC1802109) 

主　　题：Density-functional-theory/Time-dependent density-functional-theory Hydrogen bonds Fluorescent probes Electron transfer Dimethyl ulfoxide 

摘      要：Excited-state hydrogen bond strongly affects the intramolecular charge conversion process,which is very suitable for the design and development of high-performance fluorescent ***,as one of the most common solvents or additives used in sensing,the role of dimethyl sulfoxide(DMSO)in the system of the excited-state hydrogen bond is seldom *** the goal of this research,we investigated the sensing mechanism of a C0RM3-green fluorescent probe system for carbon monoxide releasing molecule(CORM-3)detection and tracking in vivo,through quantum chemistry calculations based on density-functional-theory(DFT)/time-dependent density-functional-theory(TDDFT)*** on the analysis of the solvent effect of DMSO by the reduced density gradient function and IR spectroscopy,we provided a new strategy to explain the fluorescence ***,we verified the result through the potential energy curve of Phthalimide(PTI,the reduced product of C0RM3-green).The excited-state hydrogen bond between PTI and DMSO promotes radiation transition and leads to obvious difference in the photophysical properties of PTI and PTI-DMSO.