About the Book
This text shows how the method of molecular modelling can be successfully applied to inorganic and co-ordination compounds. In the first part, a general introduction to molecular modelling is given, which should be of use to chemists in all areas. The second part contains a discussion of many carefully selected examples, chosen to illustrate the wide range of applicability and the approaches being taken to dealing with some of the difficulties encountered in modelling metal complexes. In the third part, the reader is instructed in how to apply molecular modelling to a new system. The authors take special care to highlight the possible pitfalls and offer advice on how to avoid them.
Table of Contents:
Part 1 Theory: parameterization, approximations and limitations - concepts, potential energy functions, band stretching, angle bending, torsions, cross-terms, van der Waals interactions, electrostatic interactions, hydrogen bonding interactions, out-of-plane terms, force field parametres, spectroscopic force fields, model and reality, electronic effects, the environment, entropic effects; computation - input and output, energy minimization, simplex method, gradient method, conjugate gradient methods, Newton-Raphson method, least-squares method, constraints and restraints; the multiple minima problem - deterministic methods, stochastic methods, molecular dynamics, practical considerations, making use of experimental data. Part 2 Applications: structural aspects - accuracy of structure predictions, molecular visualization, isomer prediction, analysis of structural trends, unravelling crystallographic disorder, comparison with solution properties; stereoselectivities - conformational analysis, enantioselectivities, racemate separation, stereoselective synthesis, structure evaluation, mechanistic information; metal ion selectivity - chelate ring size, macrocycle hole size, preorganization; spectroscopy - vibrational spectroscopy, electronic spectroscopy, EPR spectroscopy, NMR spectroscopy; electron transfer - redox potentials, electron transfer rates; electronic effects - d-orbital directionality, trans influence, Jahn-Teller distortions; bioinorganic chemistry - complexes of amino-acids and peptides, metalloproteins, metalloporphyrins, metal-nucleotide and metal-DNA interactions, other systems; organometallics - metallocenes, transition metal-allyl systems, transition metal-phosphine compounds, metal-metal bonding, carbonyl cluster compounds; compounds with s, p and f block elements - alkali and alkaline earth metals, crown ethers, crpybands, spherands, biologically relevant ligands, main group elements, lanthanides and actinides. Part 3 Practice of molecular mechanics: developing a force field - bond length deformation, valence angle deformation, torsion angle deformation, out-of-plane deformation, non-bonded interactions, electrostatic interactions, hydrogen bonding interactions; carrying out the calculations - setting up a starting model, energy minimization procedures, scanning potential energy surfaces, mapping potential energy surfaces; interpreting and using the result - structural outcomes, energy outcomes.
