Computation of thermochemical quantities

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Table of contents

Chapter I. Introduction
References
Chapter II. Electronic structure methodology
Introduction
2.1 Density Functional Theory
2.2 Equilibrium geometry determination and the Berny optimization algorithm
2.3 Thermochemistry and vibrational analysis
2.3.1 Computation of thermochemical quantities
2.3.2 Computation of normal mode frequencies
2.4 Charge distribution computation
2.5 Time dependent DFT
2.6 Solvation. The Polarizable – continuum model (PCM)
2.7 Hybrid QM – MM methodology
2.7.1 Principles of the QM – MM method
2.7.2 The QM – MM junction
2.8 References
Chapter III. Charge redistribution effects on the UV – Vis spectra of small ligated gold clusters
Introduction
3.1 Publication
3.2 References
Chapter IV. Geometry , electronic structure and optical properties of the [Au25(SR)18]− (R = CH3, TP,
SPhPh, SPhPhPh, 4ATP) and the Janus [Au25􀍾SR’􀍿x􀍾SR’’􀍿18 – x]− 􀍾R’ = Ph and R’’ = 4ATP, CH3(CH2)4COOH)
clusters
Introduction
4.1 The monoligand protected [Au25(SR)18]− cluster
4.1.1 Structure and partial charge distribution of the monoligand protected [Au25(SR)18]–
4.1.2 Optical properties
4.2 The Janus [Au25􀍾SR’􀍿x􀍾SR’’􀍿18 – x]– cluster 􀍾R’ = Ph 􀍾TP􀍿 and R’’ = 4ATP, CH3(CH2)4COOH)
4.2.1 Structure and partial charge distribution of the Janus [Au25(TP)x(S(CH2)5COOH)18 –x]–
4.2.2 Structure and partial charge distribution effects of thiolate ligands on the Janus
[Au25(TP)x(4ATP)18 – x]– cluster
4.2.3 Optical properties
4.3 Conclusion
4.4 References
Chapter V. Experimental approach to gold nanocluster synthesis and characterization
Introduction
5.1 Synthesis and characterisation of the Au25(TP)18 and Au25(4ATP)18 nanoclusters
5.1.1 Synthesis protocol of the Au25(TP)18 and Au25(4ATP)18 nanoclusters
5.1.2 Characterization of the Au25(TP)18 and Au25(4ATP)18 nanoclusters
5.2 The Au25(SR)18􀍾SR’)18 – x cluster synthesis protocol by simultaneous ligand addition
5.2.1 Synthesis protocol of the Au25(SR)18􀍾SR’􀍿18 – x nanoclusters
5.2.2 Characterization of the Au25(SR)18􀍾SR’􀍿18 – x clusters
5.3 Conclusions
5.4 References
Chapter VI. Experimental and theoretical study of the reactivity of gold nanoparticles towards benzimidazole – 2 – ylidene ligand
Introduction
6.1 Publication 2
6.2 References
Chapter VII. Dynamics of phosphine and 1, 3 – dimethyl – 1H – benzimidazolium ligand on gold nanocluster surface
7.1 Introduction
7.2 Structure and natural charge distribution
7.3 Optical properties
7.4 Site reactivity of the PH3 on the Au38 cluster surface. Comparison with NHC
7.5 Conclusions
7.6 References
Conclusions and Perspectives
References
Appendices
1. Supporting information: Charge Redistribution Effects on the UV-Vis Spectra of Small Ligated Gold
Clusters: a Computational Study. (Chapter III)
2. Supporting information: Experimental and Theoretical Study of the Reactivity of Gold
Nanoparticles towards Benzimidazole-2 – ylidene Ligands. (Chapter VI)