封面 书名页 版权页 前言 目录页 Chapter 1 Introduction of Hydrogen Bond and Excited State Proton Transfer 1.1 Hydrogen Bond 1.2 Excited State Proton Transfer(ESPT) References Chapter 2 Theoretical Foundation of Computational Methods 2.1 Quantum Mechanics 2.2 Density Functional Theory 2.2.1 Brief Introduction of Density Functional Theory 2.2.2 Hohenberg-Kohn Theorem 2.2.3 Kohn-Sham Equation 2.2.4 Expression Form of Exchange Correlation Functional and Classification of Density Functionals 2.3 Time-dependent Density Functional Theory(TD-DFT) 2.3.1 Brief Introduction of 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)in Different Solvents 3.1 Introduction 3.2 Computational Methods 3.3 Results and Discussions 3.3.1 Optimized Structures 3.3.2 Charge Distribution and Frontier Molecular Orbitals 3.3.3 Potential Energy Curves 3.4 Conclusions References Chapter 4 ESIPT Mechanism of a Highly Selective Fluorescent Chemosensor Based on 2-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 on ESIPT Reaction of 3BHC Sensor Between Polar 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,1'E)-((3,3'-dimethyl-[1,1'-biphenyl]-4,4'-diyl)-bis(azanylylidene))bis(methanylylidene))-diphenol System 6.1 Introduction 6.2 Computational Methods 6.3 Results and Discussions 6.3.1 Structures 6.3.2 Frontier Molecular Orbitals and Charge Distributions 6.3.3 Potential Energy Surfaces 6.4 Conclusions References Chapter 7 Excited State Behaviour of Imide Compounds N-cyclohexyl-3-hydroxyphthalimide and 3,6-Dihydroxy-N-Cyclohexy-lphthalimide 7.1 Introduction 7.2 Computational Methods 7.3 Results and Discussions 7.3.1 Optimized Structures and Electronic Spectra 7.3.2 Infrared Vibrational Spectral Shift and Frontier Molecular Orbitals 7.3.3 Potential Energy Surfaces and Transition State 7.4 Conclusions References Chapter 8 Excited-state Proton Transfer Behaviors of 3H-MC and P2H-CH 8.1 Introduction 8.2 Computational Methods 8.3 Results and Discussions 8.3.1 Structure Analyses 8.3.2 Analyses of Spectra and Frontier Molecular Orbitals(MOs) 8.3.3 Mechanism Study 8.4 Conclusions References Chapter 9 Excited State Intermolecular Proton Transfer Mechanisms of 2-phenylimidazo[4,5-b]pyridine in Methanol 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[4,5-c]pyridine in Methanol Solvent 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 封底 ..更多