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Physical Chemistry Chemical Physics


The Prediction of Strong O-H/M Hydrogen Bonding between Water and Square-planar Ir and Rh Complexes


Authors: Goran Janjic; Milica Milosavljević; Dušan Ž Veljković; Snezana D Zaric

Publication Date: -0001-11-30  Article ASAP

Intermolecular O-H/M interactions, between a water molecule and square-planar acac complexes ([M(acac)L2]), with different types of L ligands (en, H2O, 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).  Read more