Binuclear manganese and rhenium carbonyls M2(CO)n (n = 10, 9, 8, 7): comparison of first row and third row transition metal carbonyl structures.

Abstract

The equilibrium geometries, thermochemistry, and vibrational frequencies of the homoleptic binuclear rhenium carbonyls Re2(CO)n (n = 10, 9, 8, 7) were determined using the MPW1PW91 and BP86 methods from density functional theory (DFT) with the effective core potential basis sets LANL2DZ and SDD. In all cases triplet structures for Re2(CO)n were found to be… (More)
DOI: 10.1039/b715211f

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