Fackler, Jr. / Falvello Techniques in Inorganic Chemistry

1. Auflage 2010
ISBN: 978-1-4398-1515-1
Verlag: Taylor & Francis
Format: PDF
Kopierschutz: Adobe DRM (»Systemvoraussetzungen)

E-Book, Englisch, 219 Seiten

Inorganic chemistry continues to generate much current interest due to its array of applications, ranging from materials to biology and medicine. Techniques in Inorganic Chemistry assembles a collection of articles from international experts who describe modern methods used by research students and chemists for studying the properties and structures of inorganic chemicals.

Crystallography and diffraction methods

The book begins by examining developments in small-molecule x-ray crystallography. It identifies some of the major advances, discusses current attitudes toward crystallography and its uses, and considers challenges and future prospects. It then examines how ab initio x-ray powder diffraction (XRPD) methods are used to determine structure, with discussions on metal pyrazolates, metal imidazolates, and metal pyrimidinolates. This is followed by a description of single crystal neutron diffraction, a powerful structural technique. The text highlights what can presently be achieved in neutron diffraction and discusses future applications of neutron scattering.

Quantum chemistry

Reflecting the popularity of density functional calculations, the book includes a chapter that focuses on quantum chemistry. It examines the latest computational techniques and describes how these techniques can be applied to solve a wide range of real-world problems encountered in the realm of inorganic chemistry and particularly in transition metal chemistry. It also explains the intelligent use of quantum chemical methods for the determination of molecular structure, reactivity, and spectra of coordination and organometallic compounds.

Spectroscopy

Lastly, the text explores important spectroscopic approaches. It first describes intermolecular nuclear Overhauser effect (NOE) NMR experiments and diffusion experiments, offering examples that demonstrate theoretical aspects of the methodology. The final chapter summarizes recent experimental and theoretical work on pressure effects on the d-d and luminescence spectra of transition metal complexes.

Derived from select articles in Comments on Inorganic Chemistry, this volume provides a solid background in the array of techniques available in the researcher’s toolkit.

Zielgruppe

Graduate and undergraduate students in inorganic chemistry and research chemists.

Autoren/Hrsg.

Fackler, Jr., John P.

Falvello, Larry R.

Fachgebiete

• Naturwissenschaften Chemie Anorganische Chemie
• Technische Wissenschaften Maschinenbau | Werkstoffkunde Technische Mechanik | Werkstoffkunde
• Naturwissenschaften Physik Angewandte Physik Chemische Physik

Inhaltsverzeichnis

Current Developments in Small-Molecule X-Ray Crystallography; W. Clegg

Some Recent Developments
Attitudes, Uses, and Abuses
Current Challenges and Future Prospects

X-Ray Powder Diffraction Characterization of Polymeric Metal Diazolates; N. Masciocchi, S. Galli, and A. Sironi

Brief Description of the Ab Initio XRPD Technique, as Implemented and Developed in Our Laboratories (1993–2009)
Metal Pyrazolates
Metal Imidazolates
Metal Pyrimidinolates

Single Crystal Neutron Diffraction for the Inorganic
Chemist—A Practical Guide; P. M. B. Piccoli, T. F. Koetzle, and A. J. Schultz

Practical Matters: The Experiment
Neutrons Find Light Atoms in the Presence of Heavy Atoms
Neutrons Can Distinguish Among Atoms of Similar Atomic Number
Neutrons Determine Magnetic Structure
Neutrons Produce Data Free of the Influence of Electronic Effects
A Note on Powder Diffraction
The Future

Adventures of Quantum Chemistry in the Realm of Inorganic Chemistry; C. A. Tsipis

Applying Computational Quantum Chemistry Methods
Electronic Structure Calculation Methods
Basic Principles and Terminology of Ab Initio Methods
Correlated or Post-HF Models
Basic Principles and Terminology of Semiempirical Methods
Basic Principles and Terminology of Density Functional Methods
Quality and Reliability of Quantum Chemical Results
Capabilities of Computational Quantum Chemistry Methods
Geometry Optimization
Single-Point Energy Calculations
Predicting Barriers and Reaction Paths
Molecular Orbitals and Electron Density
Atomic Charges, Dipole Moments, and Multipole Moments
Electrostatic Potentials
Vibrational Frequencies
NMR Chemical Shifts
Ionization Energies and Electron Affinities
Time-Dependent Calculations
Inorganic Chemistry by Electronic Structure Calculation Methods
Exploring Bonding and Nonbonding Intermetallic M···M Interactions
Exploring the Mechanism of Catalytic Gas Phase Reactions Involving Transition Metals
Exploring the Catalytic Cycle of Synthesis Reactions Catalyzed by Transition-Metal-Containing Catalysts

NMR Techniques for Investigating the Supramolecular Structure of Coordination Compounds in Solution; G. Ciancaleoni, C. Zuccaccia, D. Zuccaccia, and A. Macchioni

NOE NMR
Exchange Spectroscopy
Diffusion NMR
Combining NOE and Diffusion NMR Measurements

Pressure-Induced Change of d-d Luminescence Energies, Vibronic Structure, and Band Intensities in Transition Metal Complexes; C. Reber, J. K. Grey, E. Lanthier, and
K. A. Frantzen

One-Dimensional Normal Coordinate Model
Pressure Effects on Vibronic Progressions and Band Energies: Metal-Oxo Complexes
Pressure-Induced Increase of Luminescence Intensities: Square-Planar Complexes

Index

Über Autor(innen)

John P. Fackler, Jr. is a professor at Texas A & M University. Larry R. Falvello is a professor at the University of Zaragoza in Spain.