Computational investigations of metal organic framework based catalysts for release of chemically stored nitric oxide, a molecule with biomedical applications, are being explored. Nitric oxide can be stored in S-nitrosothiol forms (RSNO species), which in turn can be released by copper ions in solution. Preliminary experiments [<i>J. Am. Chem. Soc</i>., 2012, 134, 3330−3333] have shown that a similar conversion can take place in copper based MOF suspended in ethanol but at a much slower and sustained rate as compared to free copper solutions. Our computational studies to shed light on the mechanism in the complex MOF environment will be presented along with factors that can affect the reaction. These studies include electronic structure calculations on relevant clusters as well as the development of both non-reactive models, to study the environment around the RSNO species in the MOF, as well as a reactive model, based on empirical valence bond theory, to study the catalytic conversion reaction in the MOF.

Metal organic framework based catalyst for release of chemically stored nitric oxide

249th National Meeting (2015)

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