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Lone pair···π interactions on the stabilization of intra and intermolecular arrangements of coordination compounds with 2-methyl imidazole and benzimidazole derivatives

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Spectroscopic and single crystal X-ray diffraction studies of coordination compounds of CoII, NiII, ZnII, and PdII with phenylsulfonyl imidazole and benzimidazole derivatives (2-mfsiz, 2-mfsbz) were performed. The relevance of non-covalent interactions on the stabilization of intra and intermolecular arrangements in the ligands and their coordination compounds was investigated. The imidazole 2-mfsiz ligand presents two enantiomeric conformers, where the ethylphenylsulfone moiety stabilizes intermolecular lone pair···π (S–O···π(phe)) and H···π contacts, while its tetrahedral coordination compounds, [M(2-mfsiz)2X2] (M2+ = Co, Ni, Zn; X = Cl, Br) showed intramolecular lone pair···π interactions (S–O···π(iz)). On the other hand, compounds [Cu2(2-mfsiz)22-AcO)4] and trans-[Pd(2-mfsiz)2Cl2] do not present lone pair···π interactions due to the metal ion geometry (square base pyramidal or square planar), which leads to formation of π(iz)···π(phe) interactions. For the benzimidazole ligand 2-mfsbz, an intramolecular, H(phe)···π(bz) contact was observed, remaining in its tetrahedral and octahedral coordination compounds, [M(2-mfsbz)2X2] (M2+ = Co, Zn; X = Cl, Br, NO3). This interaction limits the free rotation of the ethylphenylsulfone moiety for stabilization of an intermolecular lone pair···π interaction (S–O···π(iz)). The dimeric [Zn2(2-mfsiz)22-AcO)4] compound has a π(bz)···π(phe) contact. Theoretical calculations confirmed the non-covalent interactions in the ligands and their coordination compounds.
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Keywords: 2-Methyl sulfone imidazole and benzimidazole derivatives; Ab-initio calculations; C–H···N; C–H···O); C–H···π; non-covalent interactions (lone pair···π; transition metal coordination compounds; π···π

Document Type: Research Article

Affiliations: 1: Departamento de Química Inorgánica, Facultad de Química, Universidad Nacional Autónoma de México, Ciudad Universitaria, Ciudad de México, México; 2: Department of Chemistry, Cinvestav, Ciudad de Mexico, Mexico; 3: Catalysis Research Center, Technische Universität München, Garching, Germany

Publication date: July 3, 2018

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