Prediction of strong O–H/M hydrogen bonding between water and square-planar Ir and Rh complexes

Literature Information

Publication Date 2017-03-07
DOI 10.1039/C6CP08796E
Impact Factor 3.676
Authors

G. V. Janjić, M. D. Milosavljević, D. Ž. Veljković


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Abstract

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−1, while the [Ir(acac)(en)] complex forms the strongest interaction, −9.83 kcal mol−1, which is remarkably stronger than the conventional hydrogen bond between two water molecules (−4.84 kcal mol−1).

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