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The boron rings containing planar octacoordinate transition metals, D8h FeB82−, CoB8− and CoB83+, C2v FeB8, D2h CoB8+ and CoB8, are optimized with all real vibrational frequencies at the B3LYP/6–311+G* level of the theory. The D8h FeB82− and CoB8− isomers are global minima, while D8h CoB83+ is only local minimum. The electronic structure character of these systems is revealed by natural...
Homoleptic mononuclear and binuclear ruthenium carbonyls Ru(CO)n (n = 3–5) and Ru2(CO)n (n = 8,9) have been investigated using density functional theory. Sixteen isomers are obtained. For Ru(CO)5, the lowest-energy structure is the singlet D3h trigonal bipyramid. Similar to Os(CO)5, the distorted square pyramid isomer with C ...
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