Molecular Modeling of Inorganic Compounds, Second Edition by Prof. Dr. Peter Comba, Prof. Dr. Trevor W. Hambley(auth.)

By Prof. Dr. Peter Comba, Prof. Dr. Trevor W. Hambley(auth.)

In lots of branches of chemistry, Molecular Modeling is a well-established and robust software for the research of complicated constructions. the second one thoroughly revised and enlarged version of this hugely famous e-book exhibits how this system will be effectively utilized to inorganic and coordination compounds.
the 1st a part of the e-book provides a basic creation to Molecular Modeling, with a view to be of use for chemists in all components. the second one half discusses a variety of conscientiously chosen examples, selected to demonstrate the wide variety of applicability of molecular modeling to steel complexes and the ways being taken to facing the various problems concerned. whereas the final define is identical to that of the 1st version, a few of the examples selected for dialogue replicate the alterations of the prior 5 years. within the 3rd half, the reader learns the way to observe Molecular Modeling to a brand new method and the way to interpret the implications. The accompanying software program gains 20 instructional classes in accordance with examples from the literature and the ebook itself. The authors take detailed care to focus on attainable pitfalls and supply suggestion on the right way to steer clear of them. as a result, this publication could be helpful to every body operating in or coming into the sphere.

Content:
Chapter 1 advent (pages 3–7):
Chapter 2 Molecular Modeling equipment briefly (pages 9–16):
Chapter three Parameterization, Approximations and barriers of Molecular Mechanics (pages 17–57):
Chapter four Computation (pages 59–67):
Chapter five The a number of Minima challenge (pages 69–73):
Chapter 6 Conclusions (pages 75–76):
Chapter 7 Structural points (pages 79–87):
Chapter eight Stereoselectivities (pages 89–102):
Chapter nine steel Ion Selectivity (pages 103–118):
Chapter 10 Spectroscopy (pages 119–139):
Chapter eleven Electron move (pages 141–148):
Chapter 12 digital results (pages 149–159):
Chapter thirteen Bioinorganic Chemistry (pages 161–170):
Chapter 14 Organometallics (pages 171–182):
Chapter 15 Compounds with s?, p? and f?Block components (pages 183–189):
Chapter sixteen The version, the principles and the Pitfalls (pages 193–201):
Chapter 17 instructional (pages 203–295):

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Extra info for Molecular Modeling of Inorganic Compounds, Second Edition

Example text

901. The problem of neglecting the electronic contributions to the metal-ligand bond directionality was solved by the addition of an angle bending term (Eq. 9) and bond directionality (Eq. ** * Generally, geminal effects are only modeled via valence angle terms, i. , nonbonded interactions ** are only considered for 1,4- and higher interactions. More details and examples of this approach are discussed in Chapter 12. 30 3 Parameterization, Approximations and Limitations of Molecular Mechanics An additional problem probably arises from the use of standard nonbonded terms alone to model the repulsion between ligand donor atoms because at longer distances these terms become attractive.

The force field has been parameterized for coordination geometries for most of the first row and several second and third row transition metal ions and the lanthano id^"^^], with a large number of common ligand systems [57,961. A different and relatively new approach toward molecular mechanics modeling is the use of generic force fields. The driving force behind the development of these force fields is the fact that in molecular mechanics similar atoms in different environments need different force field parameters, resulting in large sets of parameters which are difficult and time consuming to generate.

This not only applies to stoichiometries and connectivities but also, especially for metal complexes, to oxidation and electronic states. When parameterizing a force field, examples of both unstrained and highly strained molecules should be considered. For instance, the cobalt(II1)-amine bond in hexaammine complexes should be parameterized with structures involving very short and very long Co-N bonds. Furthermore, the fact that the parameters for an M-N bond might differ depending on the other ligands cannot always be neglected.

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