Mechanisms of coordination compound

The implementation of molecular mechanics of coordination compounds in existing modeling packages, particularly those designed for organic molecules, is only possible if... 

Formulation of the detailed mechanisms of decomposition of coordination compounds are likely to remain difficult. Reliable kinetic and supporting observations are not easily obtained where several initiating reactions are possible and subsequent chemical changes may occur, before the first-formed product has left the crystallite of reactant. 

The application of reaction mechanisms to the synthesis of coordination compounds. J. L. Burmeis-ter, Prep. Inorg. React., 1968, S, 1-43 (211). 

The mechanisms of photoreactivity of coordination compounds limiting cases of decay on a specific nuclear coordinate (dosenco) or via random coordinate selection (dercos). B. R. Hollebone, C. H. Langford and N. Serpone, Coord. Chem. Rev., 1981, 39,181-224 (95). 

Development of Coordination Chemistry Since 1930 Coordination Numbers and Geometries Nomenclature of Coordination Compounds Cages and Clusters Isomerism in Coordination Chemistry Ligand Field Theory Reaction Mechanisms... 

It is salutary to read the comment, At the time when I became interested in the reactions of coordination compounds the formula of not a single aquo complex was known with certainty, made by Taube in a recent review (364). In marked contrast, this review is predominantly concerned with the intimate detail of the mechanisms of sol-... 

In this chapter, a survey of the enormously broad area of reactions of coordination compounds will be presented, and some of the basic mechanisms of the reactions will be presented. However, reactions of coordination compounds is such a very broad area that this chapter (as would be the case of any chapter) can present only the basic concepts and an elementary introduction to the field. More detailed coverage will be found in the references listed at the end of the chapter. The classic books in the field are Basolo and Pearson (1974) and Wilkins (1991), which present excellent and detailed reviews of the literature. We begin the chapter by illustrating some of the synthetic methods that have been useful for synthesizing coordination compounds. 

Espenson, J. H. (1995). Chemical Kinetics and Reaction Mechanisms, 2nd ed. McGraw-Hill, New York. A book on chemical kinetics, much of which is devoted to reactions of coordination compounds. Highly recommended. 

Wilkins, R. G. (1991). Kinetics and Mechanisms of Reactions of Transition Metal Complexes. VCH Publishers, New York. Contains a wealth of information on reactions of coordination compounds. 

Much of Chapter 20 was devoted to the description of mechanisms of reactions of coordination compounds with emphasis on substitution reactions. Because there are numerous aspects of oxad reactions that are different from those involving substitution, we will address some of the mechanistic aspects of oxad reactions briefly in this section. 

Mechanisms for solid-state reactions of coordination compounds have often been formulated based merely on comparisons of activation parameters within a series of compounds. There are, however, many potential problems associated with the use and interpretation of activation... 

Other examples of the EC mechanism include nucleophilic addition of Z (such as H20 or CN") to electrogenerated organic radical cations, ligand exchange reactions in the case of coordination compounds, and redox reactions between R and Z (or O and Z in the case of a reduction). 

Intramolecular rearrangements of / -diketone complexes, which are degenerate in the sense that compositional integrity is maintained, have received considerable attention in the literature. Rearrangements of materials containing an M06 coordination core are particularly important as they involve fundamental questions about reaction mechanisms of inorganic compounds. 

The pioneering applications of molecular mechanics to coordination compounds were conformational analyses127,281. Recent applications involving the computation of conformer equilibria discussed in this chapter are studies of solution structure refinements126,29 1, racemate separations131 3il and the evaluation of reaction pathways11 1,34,3S1. The importance of conformer equilibria in the areas of electron transfer rates and redox potentials is discussed in Chapter 10, and many examples discussed in the other chapters of Part II indicate how important the prediction of conformational equilibria is in various areas of coordination chemistry. 

In conclusion, we note that a broad description of complex compounds of various N-containing ligands, amongst others, has been presented before [480], whose aim was the examination of molecular mechanisms of simulation of coordination compounds. 

The determination of the charge distribution in a molecule, needed here for the latter term, (Ges), has been a considerable problem in force field calculations, especially for transition metal compounds (see Sections 3.2.6 and 3.3.6). Most promising but not yet fully tested for transition metal complexes are semi-empiri-cal quantum-mechanical methods[ 103,1041. Future studies might show whether a combination of approximate methods for the computation of charge distributions and solvation will lead to a reliable approximation of solvation parameters of coordination compounds. 

Methods for molecular mechanics modeling of coordination compounds . 

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