1st Edition

Techniques in Inorganic Chemistry

Edited By John P. Fackler, Jr., Larry R. Falvello Copyright 2011
    219 Pages 101 B/W Illustrations
    by CRC Press

    236 Pages 101 B/W Illustrations
    by CRC Press

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    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.


    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.

    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

    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



    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.

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