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σ-hole halogen bonding interactions in a mixed valence cobalt(III/II) complex and anti-electrostatic hydrogen bonding interaction in a cobalt(III) complex: A theoretical insight

Abstract

A mixed valence cobalt(III/II) complex, [(μ1,3-OAc)2{(SCN)CoIII(L1)}2CoII]•H2O (1), and an ionic coordination complex of cobalt(III), [CoIII(L2)2][CoIII(L2)(N3)3] (2), have been synthesized and characterized {H2L1 = N,N'-bis(5-bromosalicylidene)-2,2-dimethyl-1,3-propanediamine and HL2 = N(5-bromosalicylidene)-2,2-dimethyl-1,3-propanediamine}. The energetic features of supramolecular interactions involved in both complexes have been studied using DFT calculation, which has indicated that the trinuclear structure of complex 1 has been stabilized via σ-hole halogen bonding interactions in the solid state. On the other hand, counterintuitive anion•••anion interactions have been present in the solid state structure of complex 2, that have been stabilized through the anti-electrostatic H-bonds (AEHB). The dissociation scan plot for the AEHB dimer has showed the existence of a significantly high energetic barrier.

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Publication details

The article was received on 07 Aug 2018, accepted on 07 Oct 2018 and first published on 08 Oct 2018


Article type: Paper
DOI: 10.1039/C8CE01323C
Citation: CrystEngComm, 2018, Accepted Manuscript
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    σ-hole halogen bonding interactions in a mixed valence cobalt(III/II) complex and anti-electrostatic hydrogen bonding interaction in a cobalt(III) complex: A theoretical insight

    S. Chattopadhyay, K. Ghosh, K. Harms, A. Frontera and A. Bauza, CrystEngComm, 2018, Accepted Manuscript , DOI: 10.1039/C8CE01323C

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