Techniques in Inorganic Chemistry

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

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.