文摘
英文文摘
CHAPTER 1:Introduction
1.1 Polyoxometalates
1.2 POM-based organic-inorganic hybrids
1.2.1 Functionalization of Hexamolybdates (POMs)
1.2.2 Stability:Quantum Chemical Approach
1.3 NLO Properties and POM-organic hybrids
1.3.1 General Context and Concept
1.3.2 Basis of second-order non-linear optics
1.3.3 NLO response of organoimido derivatives of hexamolybdates (POM)
1.4 Motive and significance.of this thesis
1.5 Research content
References
CHAPTER 2:Quantum mechanics and methodology
2.1 Introduction
2.2 Schr(o)dinger Wave equation
2.3 The Born-Oppenheimer approximation
2.4 Density Functional Theory
2.5 Quantum Chemical programs
References
CHAPTER 3:Prediction of Remarkably Large Second-Order Nonlinear Optical Properties of Organoimido-Substituted Hexamolybdates
3.1 Introduction
3.2 Computational details
3.3 Molecular structures
3.4 Results and discussion
3.4.1 Dipole polarizability
3.4.2 Static second-order polarizability
3.4.3 Density of States Calculation
3.5 Conclusions
References
CHAPTER 4:A Quantum Mechanical Study of the Second-Order Nonlinear Optical Properties of Aryldiazenido-Substituted Hexamolybdates:A Surprising Charge Transfer
4.1 Introduction
4.2 Methodology
4.3 Calculation models
4.4 Results and discussion
4.4.1 Overview
4.4.2 Static second-order polarizability
4.5 Conclusions
References
CHAPTER 5:Prediction of robustly large molecular second-order nonlinear optical properties of terpyridine-substituted hexamolybdates:Structural modelling towards a rational entry to NLO materials
5.1 Introduction
5.2 Computational details
5.3 Molecular structures
5.4 Results and discussion
5.5 Conclusions
References
CHAPTER 6:Tuning Second-Order Nonlinear Optical Response of Organoimido-Substituted Hexamolybdates through Halogens:Quantum Design towards of Novel Organic-Inorganic Hybrid NLO Materials
6.1 Introduction
6.2 Methodology
6.3 Results and discussion
6.3.1 Molecular structures
6.3.2 Static second-order NLO properties
6.4 Conclusions
References
CHAPTER 7:A Benchmark Donor-Acceptor Quantum Mechanical Designing for Enhanced Second-Order NLO Response of Terpyridine-Substituted Hexamolybdates:A State-of-the-Art Way to Improve Nonlinearity
7.1 Introduction
7.2 Methodology
7.3 Results and discussion
7.3.1 Molecular structures
7.3.2 Static second-order NLO response
7.4 Conclusions
References
CHAPTER 8:A DFT Study on the Electronic and Redox Properties of [X8V14O50]n- (X=SiⅣ,GeⅣ,pⅤ,and AsⅤ)
8.1 Introduction
8.2 Computational details
8.3 Results and discussion
8.3.1 Structural parameters
8.3.2 Electronic properties of systems 1-4
8.3.3 First reduction of systems 1-4
8.4 Conclusions
References
致谢
Acknowledgements
Dedication
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