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Si-Meng Gao, Wen-Ping Guo, Lin Jin and Yi-Hong Ding Maximum carbonyl-coordination number of scandium Computational study of Sc(CO)n (n = 1–7), Sc(CO)7− and Sc(CO)63− International Journal of Quantum Chemistry 113

Version of Record online: 12 JUL 2012 | DOI: 10.1002/qua.24249

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Understanding the coordination ability of a transition metal center is fundamental to predict and control their chemistry. Calculations show that up to seven carbonyls can be bonded to the central Sc atom with reasonable binding energies. Thus, the last 18-electron first-row transition metal carbonyls, Sc(CO)7 ‡‡‡‡‡‡‡‡‡‡− and Sc(CO)6 ‡‡‡‡‡‡‡‡‡‡3−, are stable and could be experimentally accessible. The new Sc-carbonyls predicted in this study add to the hitherto very limited examples of Sc-carbonyls, and welcome future laboratory characterization.

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