Research on Hydrogen Bond and Excited State Proton Transfer（氢键和激发态质子转移研究）

　　本书论著介绍了作者在氢键调制激发态质子转移过程等方面所做的一些研究工作，包括分子内单氢键调制激发态单质子转移过程、分子内双氢键调制激发态单（双）质子转移过程以及分子间多氢键（氢键链）调制激发态多质子转移过程。通过监测形成氢键的官能团特征振动模式和扫描不同电子态势能曲线（曲面）等方法，揭示了分子内和分子间激发态质子转移过程都可由氢键在激发态加强引发。

　　杨大鹏，男，华北水利水电大学副教授。截至目前，以靠前作者发表SCI检索期刊论文30余篇，出版学术专著一部。目前主要从事荧光探针分子的激发态氢键动力学及其光物理和光化学过程调制机理的理论研究。

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