Techniques in Inorganic Chemistry: 1st Edition (Paperback) book cover

Techniques in Inorganic Chemistry

1st Edition

Edited by John P. Fackler, Jr., Larry R. Falvello

CRC Press

219 pages | 101 B/W Illus.

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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.


"… it is a superb information source … it will appeal to experts in the field who continuously update their knowledge to state of the art standards."

—Marie Walsh, Department of Applied Science, Limerick Institute of Technology, Ireland

Table of Contents

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


About the Editors

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.

Subject Categories

BISAC Subject Codes/Headings:
SCIENCE / Chemistry / Inorganic
SCIENCE / Chemistry / Physical & Theoretical