Linear and nonlinear optical Zn(II)-metal-organic materials. Correlation between molecular structure, crystal structure and chemical-physical properties

Inhaltsverzeichnis (Table of Contents)

• Preface
• Acknowledgements
• About the contributors
• Chapter 1 - METAL–ORGANICS OF IONS WITH COMPLETED d10 ELECTRONIC CONFIGURATION AS NLO MATERIALS – GENERAL OVERVIEW
  • Introduction
  • Metal–organic complexes of carboxylates
  • Organic dyes as ligands in metal–organic NLO materials
  • N–aliphatic ligands in metal–organic NLO materials
  • N–heterocyclic ligands in metal–organic NLO materials
  • Ferrocenecontaining complexes as NLO materials
  • B–, S– and P– containing ligands in metal–organic NLO materials
  • Amino acids as homochiral ligands in metal–organic NLO materials
  • Polymer metal–organic materials
  • Conclusion
  • References
• Chapter 2 ZINC TRIS(THIOUREA) SULPHATE AND ITS DERIVATIVES AS NON–LINEAR OPTICAL MATERIALS
  • Introduction
  • Zinc tris(thiourea) sulphate as non–linear optical material
  • Metal–thiourea containing crystals as non–linear optical materials
  • Conclusion
  • References
• Chapter 3 ZnII–CONTAINING METAL–ORGANIC MATERIALS FOR OPTICAL AND NON–LINEAR OPTICAL TECHNOLOGIES
  • Introduction
  • Metal–organic carboxylate complexes of ZnII–ion
  • ZnII–metal–organic complexes of N–heterocyclic ligands
  • ZnII–Metal organics with aliphatic N–containing ligands
  • Porphyrin and phthalocyanine based ZnII–metal–organic NLO materials
  • ZnII–complexes with organic dyes
  • B–, S– and P– containing ligands in metal–organic NLO materials
  • Conclusion
  • References
• Chapter 4 QUANTUM CHEMICAL TREATMENT OF LINEAR AND NON–LINEAR OPTICAL PROPERTIES OF METAL–ORGANICS
  • Introduction
  • Linear optical properties
    • Absorption spectra
      • Computation of the absorption energy
      • Computation of absorption band–shape
      • Computation of absorption intensity
    • Fluorescence spectra
      • Computation of emission energies
      • Computation of fluorescence band–shape
      • Computation of fluorescence intensity
  • Nonlinear optical properties
  • Conclusion
  • References
• Abbreviations and Acronyms
• Keywords
• Index

Zielsetzung und Themenschwerpunkte (Objectives and Key Themes)

This book aims to provide a comprehensive overview of the chemical and physical properties of ZnII-containing metal-organic materials, with a particular focus on their potential applications in optical and nonlinear optical technologies. The book explores the relationship between the molecular structure, crystal structure, and chemical-physical properties of these materials, highlighting how these factors govern their optical and nonlinear optical responses. The book also examines the most applicable quantum chemical methods for treating optical and nonlinear optical phenomena in metal-organics, providing a methodological reference point for researchers in this field.

• The correlation between molecular structure, crystal structure, and chemical-physical properties of ZnII-containing metal-organics.
• The design and synthesis of ZnII-containing metal-organic materials with tunable linear and nonlinear optical properties.
• The application of these materials in optical and nonlinear optical technologies, including optical fiber communication, optical computing, data storage, and more.
• The use of quantum chemical methods to predict and understand the linear and nonlinear optical properties of metal-organics.
• The importance of computational chemistry in the design and development of new multifunctional materials.

Zusammenfassung der Kapitel (Chapter Summaries)

Chapter 1 provides a general overview of the relevance of metal-organic materials containing metal ions with completed d10 electronic configurations in various areas of applied sciences. It examines the relationship between the molecular structure and properties of zinc tris(thiourea) sulfate and its derivatives, which have been seriously tested for industrial-scale application as NLO materials.

Chapter 2 focuses specifically on zinc tris(thiourea) sulfate and its derivatives as nonlinear optical materials. It delves into the crystal structure, optical properties, and dielectric phenomena of these compounds, highlighting their potential for industrial-scale NLO applications.

Chapter 3 explores the correlation between molecular structure, crystal structure, and chemical-physical effects of ZnII-containing metal-organic materials. It examines a wide range of ZnII complexes with various ligands, including carboxylates, N-heterocycles, and aliphatic N-containing ligands, and discusses their linear and nonlinear optical properties.

Chapter 4 concentrates on the theoretical methodological formalism of quantum chemical methods for treating optical and nonlinear optical phenomena in metal-organics. It addresses important questions concerning the relationship between the optical and nonlinear optical properties of ZnII complexes and their technological applications, serving as a methodological reference point.

Schlüsselwörter (Keywords)

The primary terms and concepts in this work encompass the following: ZnII coordination chemistry, mass spectrometry, quantum chemistry, single crystal X-ray diffraction, materials research, optical properties, NLO materials, hyperpolarizability, second-order nonlinear optical response, optical fiber communication, optical computing, data storage, and theoretical prediction.