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Dr. Sai Vikrama Chaitanya Vummaleti, Dr. Davide Branduardi, Dr. Matteo Masetti, Dr. Marco De Vivo, Prof. Roberto Motterlini and Prof. Andrea Cavalli Theoretical Insights into the Mechanism of Carbon Monoxide (CO) Release from CO-Releasing Molecules Chemistry - A European Journal 18

Version of Record online: 22 JUN 2012 | DOI: 10.1002/chem.201103617

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How do CO-releasing molecules release CO? The DFT inspection of manganese-containing carbon-monoxide-releasing molecules (CO-RMs) leads to the discrimination of good CO releasers from bad ones. Natural bond orbital analysis of the Mn[BOND]CO bond reveals that the charge transfer is the major source of stabilization (see figure).

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