Add time:07/23/2019         Source:sciencedirect.com

The (C4H4BH)2Co2(CO)n (n = 4, 3, 2, 1) systems have been examined by density functional theory for comparison with the analogous (C4H4BCH3)2Co2(CO)n systems. For the tetracarbonyl (C4H4BH)2Co2(CO)4 a higher energy unbridged structure is found at ∼7 kcal/mol above the lowest energy doubly bridged structure similar to (C4H4BCH3)2Co2(CO)4. The lowest energy structures for the unsaturated derivatives (C4H4BH)2Co2(CO)n (n = 3, 2, 1) have bridging borole ligands with agostic hydrogen atoms from their B–H groups to a cobalt atom. Structures without agostic hydrogens analogous to the low-energy structures for the corresponding methylborole derivatives (C4H4BCH3)2Co2(CO)n are higher energy (C4H4BH)2Co2(CO)n structures.

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