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內(nèi)容簡介

　　本書論著介紹了作者在氫鍵調(diào)制激發(fā)態(tài)質(zhì)子轉(zhuǎn)移過程等方面所做的一些研究工作，包括分子內(nèi)單氫鍵調(diào)制激發(fā)態(tài)單質(zhì)子轉(zhuǎn)移過程、分子內(nèi)雙氫鍵調(diào)制激發(fā)態(tài)單（雙）質(zhì)子轉(zhuǎn)移過程以及分子間多氫鍵（氫鍵鏈）調(diào)制激發(fā)態(tài)多質(zhì)子轉(zhuǎn)移過程。通過監(jiān)測形成氫鍵的官能團(tuán)特征振動模式和掃描不同電子態(tài)勢能曲線（曲面）等方法，揭示了分子內(nèi)和分子間激發(fā)態(tài)質(zhì)子轉(zhuǎn)移過程都可由氫鍵在激發(fā)態(tài)加強(qiáng)引發(fā)。

作者簡介

　　楊大鵬，男，華北水利水電大學(xué)副教授。截至目前，以靠前作者發(fā)表SCI檢索期刊論文30余篇，出版學(xué)術(shù)專著一部。目前主要從事熒光探針分子的激發(fā)態(tài)氫鍵動力學(xué)及其光物理和光化學(xué)過程調(diào)制機(jī)理的理論研究。

圖書目錄

Preface
Chapter 1 Introductioof HydrogeBond and Excited State ProtoTransfer
1．1 HydrogeBond
1．2 Excited State ProtoTransfer （ESPT）
References
Chapter 2 Theoretical Foundatioof Computational Methods
2．1 Quantum Mechanics
2．2 Density Functional Theory
2．2．1 Brief Introductioof Density Functional Theory
2．2．2 Hohenberg-KohTheorem
2．2．3 Kohn-Sham Equation
2．2．4 ExpressioForm of Exchange CorrelatioFunctional and Classificatioof Density Functionals
2．3 Time-dependent Density Functional Theory （TD-DFT）
2．3．1 Brief Introductioof TD-DFT
2．3．2 Runge-Gross Theorem
2．3．3 Linear-response TD-DFT
References
Chapter 3 ESIPT Mechanism of Phenylbenzimidazole Derivatized Fluorescent Sensor （L） iDifferent Solvents
3．1 Introduction
3．2 Computational Methods
3．3 Results and Discussions
3．3．1 Optimized Structures
3．3．2 Charge Distributioand Frontier Molecular Orbitals
3．3． 3 Potential Energy Curves
3．4 Conclusions
References
Chapter 4 ESIPT Mechanism of a Highly Selective Fluorescent Chemosensor Based o2-hydroxyphenylthiazole
4．1 Introduction
4．2 Computational Methods
4．3 Results and Discussions
4．3．1 Geometric Structures and IR Spectra
4．3．2 Electronic Spectra and MOs
4．3．3 The Potential Energy Curves
4．4 Conclusions
References
Chapter 5 Analogy Study oESIPT Reactioof 3BHC Sensor BetweePolar DMF and Non-polar Toluene
5．1 Introduction
5．2 Computational Methods
5．3 Results and Discussions
5．3．1 Optimized Structures， Electronic Spectra and Frontier Molecular Orbitals
5．3．2 AIM Theory and Mulliken's Charge Analyses
5．3．3 Potential Energy Curves
5．4 Conclusions
References
Chapter 6 Competitive Excited State Dynamical Process of 2，2'- （（1E， I'E）- （（ 3，3 '-dimethyl- pyridine iMethanol Solvent
9．1 Introduction
9．2 Computational Methods
9．3 Results and Discussions
9．3．1 Analyses of Structures
9．3．2 Electronic Spectra and Charge Redistribution
9．3．3 Mechanism Analyses
9．4 Conclusions
References
Chapter 10 Excited State Behavior of 2-（phenyl）imidazo pyridine iMethanol Soivent
10．1 Introduction
10．2 Computational Methods
10．3 Results and Discussions
10．3．1 Optimized Structures
10．3．2 Infrared Vibrational and Electronic Spectra
10．3．3 Frontier Molecular Orbitals
10．3．4 Potential Energy Curves
10．4 Conclusions
References
Chapter 11 Excited State Behavior of t-DMASIP-b Sensor
11．1 Introduction
11．2 Computational Methods
11．3 Results and Discussions
11．3．1 Optimized Structures
11．3．2 Infrared Vibrational and Electronic Spectra
11．3．3 Frontier Molecular Orbitals
11．3．4 Potential Energy Curves
11．4 Conclusions
References