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Studies of organometallic chemistry in the gas phase can provide substantial quantitative information regarding the interactions of transition metals with carbon centers. In this review, the techniques associated with such studies are outlined with an emphasis on guided ion beam tandem mass spectrometry. The use of this technique to measure thermodynamic information is highlighted. Periodic trends...
This chapter focuses on the structures of organometallic molecules and ions in the solid state as determined by crystallographic methods. The first part is devoted to a discussion of the relationship between static and dynamic structure of flexible organometallic molecules in the solid state, while the second part concentrates on solid state transformations and on the relationship between molecular...
We review here the theoretical methods that are currently in use for studying organometallic reactions. Selected examples are taken from the field of homogeneous catalysis, with particular emphasis on olefin polymerization processes. These are chosen to illustrate the importance of the choice of the model; the various techniques that are used to characterize the transition state; the influence of...
Reliable quantitative predictions from quantum chemical calculations are a rather recent part of the organo-metallic chemistry scene. The delay, compared to the rate of development in the case of small-to medium-sized organic molecules, was caused largely by the wide variety of valence electronic structures which come into play for transition metal organometallics. Such diversity of hybridization...
Hybrid quantum mechanics/molecular mechanics (QM/MM) methods are making a powerful entry in the field of computational organometallic chemistry. This chapter reviews the current status of the field. The methodological features more relevant to the organometallic chemist are briefly discussed, with special emphasis on the significance of geometry optimization within the hybrid QM/MM scheme. The peculiarities...
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