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

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