Quest of New Molecular Frameworks for Carbon Monoxide-Releasing Molecules: A Computation Prospective

Abstract

Manganese tricarbonyl complexes are one of the most promising compounds since they release carbon monoxide. CO-releasing molecules (CORMs) may supply a control amount of CO to the biological systems and therefore this area of research is a hot topic in medicine, especially for cancer treatment. The analysis of carbon monoxide-releasing compounds can be done using a variety of experimental and theoretical methods. To identify and scrutinize such molecules, we have performed density functional theory (DFT) calculations to investigate the ability of liberation of CO. In this report, we have taken Mn(Ⅰ) tricarbonyl complexes that bear bis(pyridin-2-ylmethyl) amine unit with different kinds of electron-withdrawing nature ligands. For optimization of different complexes, we have used density functional theory (DFT) with the B3LYP/LANL2DZ basis. DFT and time dependent density functional theory (TD-DFT) calculations infer that the taken carbonyl complexes will release CO efficiently. The calculated results also suggests that the transfer of electron density from the electron rich metal centres to π molecular orbitals of the ligand via strong metal to ligand charge transfer (MLCT) in the visible/near IR region. The strong MLCT results weaken the metal-CO back bonding and promote the speedy CO release.