欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
中文摘要：
在B3LYP/6-31G（d,p）和TDB3LYP/6-31＋＋G（d,p）//CIS/6-31G（d,p）水平上研究了2-（2-巯苯基）苯并噁唑及其衍生物基态和激发态分子内质子转移现象,并探讨取代基电子效应对分子内质子转移的影响,研究结果表明,在基态时,硫醇式异构体为优势构象,供电子取代基使基态分子内正向质子转移能垒（烯醇式→酮式）升高;而吸电子取代基则可降低能垒,有利于基态分子内质子转移并有助于硫酮式异构体的稳定.在激发态时,硫酮式结构为优势构象,所研究的2-（2-巯苯基）苯并噁唑化合物及衍生物均可以发生无能垒或低能垒（≤1.5kJ/mol）的激发态分子内质子转移.巯苯基部分是激发态失活的主要活性部分,供电子基团有利于激发态的质子转移,吸电子基团使激发态跃迁困难,不利于激发态的质子转移.
英文摘要：
The ground- and excited-state intramolecular proton transfer （GSIPT and ESIPT） reactions of 2-（2-mercaptophenyl）benzoxazole compounds have been studied at B3LYP/6-31G（d,p） and TD B3LYP/6-31＋＋G（d,p）//CIS/6-31G（d,p） level, respectively, and the effects of substituent electronic effects in the intramolecular proton transfer reactions have been explored. The calculated results show that the enol form was the normal form in the ground state. The GSIPT （enol form→keto form） barrier increases when the substituent is electron donating and the barrier decreases when the substituent is electron withdrawing which is conducive to the GSIPT and keto form stable. In the excited state, the keto form is the normal form and there may be no barrier or a low-barrier （≤1.5 kJ/mol） ESIPT curves for these 2-（2-mercaptophenyl）- benzoxazole compounds. The mercaptophenyl is the main moiety which bears the excited-state radiation deactivation. The electron donating substituent in favor of ESIPT and the electron withdrawing substituentmake against of it.
同期刊论文项目
同项目期刊论文
Spectroscopic and theoretical study on the interaction between diperoxovanadate complexes and glycyl
Study on the coordination and solution structures for the interaction systems between biperoxidovana
The investigation of the interaction between NCP-EDA and bovine serum albumin by spectroscopic appro
The investigation of the interaction between edaravone and bovine serum albumin by spectroscopic app
Study on the interaction between salvianic acid A sodium and bovine serum albumin by spectroscopic m
Study of the interaction between N-confused porphyrin and bovine serum albumin by fluorescence spect
The fluorescence spectroscopic study on the interaction between imidazo[2,1-b]thiazole analogues and
NMR and theoretical study on interactions between diperoxovanadate complex and 4-substituted pyridin
Characteristics and nature of the intermolecular interactions between thiophene and XY(X, Y=F,Cl, Br
Synthesis of N1-Substituted 1,2,3,6-Tetrahydropyrimidin-2-ones via an Unexpected Reaction of Thiazol
Synthesis of [1,2,4]Oxadiazolo[4,5-a]thiazolo[2,3-b]pyrimidin-9(10H)-ones via 1,3-Dipolar Cycloaddit
Spectroscopic studies on the interactions between 3,4-dihydropyrimidin-2(1H)-ones and bovine serum a
Synthesis of Trispiro[oxindole-pyrrolidine]-cyclopentanone-isoxazolines by 1,3-Dipolar Cycloaddition
Spectroscopic investigation of the interaction between diperoxovanadate complexes and benzimidazole-
Label-free optical biosensor based on localized surface plasmon resonance of immobilized gold nanoro
Study on the interaction between dihydromyricetin and bovine serum albumin by spectroscopic techniqu
期刊信息
位置：