Carbonyl(center dot center dot center dot)carbonyl interactions in first-row transition metal complexes
Sparkes, H. A., Raithby, P. R., Clot, E., Shields, G. P., Chisholm, J. A. and Allen, F. H., 2006. Carbonyl(center dot center dot center dot)carbonyl interactions in first-row transition metal complexes. CrystEngComm, 8 (7), pp. 563-570.
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Carbonyl. carbonyl interactions involving Tr-C=O moieties (Tr = first-row transition element) have been studied using crystal structure data retrieved from the Cambridge Structural Database and by use of DFT calculations. By comparison with organic ketones, Tr-C=O systems show an increased tendency to form close CO center dot center dot center dot CO interactions, with 45% of these forming pairwise interactions in a sheared antiparallel dimer motif and 55% having a perpendicular ( single interaction) geometry. The bulky Tr and steric hindrance arising from other ligands at Tr play a significant role in the formation and geometry of the interactions. DFT calculations for the antiparallel dimer indicate that interaction energies for Tr-C=O systems are slightly stronger than for organic ketones, and there is evidence of a stronger C=O bond dipole in Tr-C=O systems. With interaction energies comparable to those for medium strength hydrogen bonds, we conclude that CO center dot center dot center dot CO interactions in Tr-C=O species may have a role to play in the design of novel carbonyl-containing inorganic and metal-organic structures.
|Creators||Sparkes, H. A., Raithby, P. R., Clot, E., Shields, G. P., Chisholm, J. A. and Allen, F. H.|
|Departments||Faculty of Science > Chemistry|
|Additional Information||ID number: ISI:000239173600007|
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