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Issue 34, 2019
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Monitoring fragmentation and oligomerization of a di-μ-methoxo bridged copper(ii) complex: structure, mass spectrometry, magnetism and DFT studies

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Abstract

Analyses of the structural information of molecular fragments from the mass spectra of the solid-state products and their reaction solutions allow for the understanding of their formation and of their diverse properties. The reaction of CuCl2 and (1-methyl-1H-benzo[d]imidazole-2-yl)methanol (HL) led only to crystals containing molecular dimers of [Cu2(L)2Cl2] (Cu2). The CuII–CuII distance and Cu–OR–Cu angle in the structure are 3.044 Å and 104.8°, respectively. The magnetic susceptibility (3–400 K) is characterized by a very strong intradimer antiferromagnetic interaction of J = −465 and interdimer zj = −0.83 cm−1. But mass spectrometry of a dissolved single crystal in different source energies identifies both its fragmentation and oligomerization to [CuII3] and [CuII4]. DFT calculations give the relative stabilization energies of the fragments observed in ESI-MS to provide a formation process.

Graphical abstract: Monitoring fragmentation and oligomerization of a di-μ-methoxo bridged copper(ii) complex: structure, mass spectrometry, magnetism and DFT studies

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Publication details

The article was received on 13 Jul 2019, accepted on 05 Aug 2019 and first published on 08 Aug 2019


Article type: Paper
DOI: 10.1039/C9DT02890K
Dalton Trans., 2019,48, 13094-13100

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    Monitoring fragmentation and oligomerization of a di-μ-methoxo bridged copper(II) complex: structure, mass spectrometry, magnetism and DFT studies

    X. Shi, Q. Chen, X. Chen, Y. Zhang, M. Kurmoo and M. Zeng, Dalton Trans., 2019, 48, 13094
    DOI: 10.1039/C9DT02890K

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