Structure, reactivity, and growth pathways of metallocarbohedrenes M8C12 and transition metal/carbon clusters and nanocrystals: a challenge to computational chemistry

Article Abstract:

Research into metallocarbohedrenes has from its earliest stages been characterized by a close link between experimental data and the predictive and interpretative approaches of computational quantum chemistry. There are a number of key arguments, including the fact that the diversity in the response of metallocarbohedrene cations towards halide abstraction can be readily correlated with the number of upper valence, weakly coupled metal electrons found in a marginally antibonding set of metal orbitals.

Quantum chemistry

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Transition metal polyhydrides: from qualitative ideas to reliable computational studies

Article Abstract:

Transition metal polyhydride complexes have clearly played a significant part in the application of theoretical techniques to transition metal chemistry. H-containing transition metal systems have shown an extremely wide range of chemical properties.

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Computational studies of transition metal-main group multiple bonding

Article Abstract:

A discussion of the fundamental nature of transition metal-main group (TM-MG) multiple bonding is presented. It is concluded that new research shows the TM-MG bond to be more 'fluid' than was assumed until quite recently.

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