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Issue 45, 2018
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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

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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}. Energetic features of the supramolecular interactions involved in both complexes have been studied through DFT calculations, which indicate 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 are present in the solid state structure of complex 2, which have been stabilized through anti-electrostatic H-bonds (AEHB). The dissociation scan plot for the AEHB dimer has showed the existence of a significantly high energetic barrier.

Graphical abstract: 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

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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, 2018,20, 7281-7292
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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

    K. Ghosh, K. Harms, A. Bauzá, A. Frontera and S. Chattopadhyay, CrystEngComm, 2018, 20, 7281
    DOI: 10.1039/C8CE01323C

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