Intermolecular O-H/M interactions, between a water molecule and square-planar acac complexes ([M(acac)L]), with different types of L ligands (en, HO, CO, CN, and OH) and different types of metal atoms (Ir(i), Rh(i), Pt(ii), and Pd(ii)) were studied by high level ab initio calculations. Among the studied neutral complexes, the [Pd(acac)(CN)(CO)] complex forms the weakest interaction, -0.62 kcal mol, while the [Ir(acac)(en)] complex forms the strongest interaction, -9.83 kcal mol, which is remarkably stronger than the conventional hydrogen bond between two water molecules (-4.84 kcal mol).
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| http://dx.doi.org/10.1039/c6cp08796e | DOI Listing |
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