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Issue 40, 2019
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Hemihelices on molecular scale: extended metal atom chains with helical perversions in ligands

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Abstract

Hemihelices, which contain helical perversions, are found infrequently alongside helices in nature. Recently a synthesized penta-nuclear metal atom chain, Mo2NiMo2(tpda)4(NCS)2, showed the existence of helical perversions in its surrounding ligands, and became a unique hemihelix on the molecular scale, or a metal string complex with meso-conformation from the organic chemistry point of view. This experimental discovery raises the question of the origin and conditions of its formation. By using DFT calculations, we demonstrate that the formation of helical ligands is not only the result of steric repulsion of β-hydrogens on pyridyls but is also affected by the mismatch of bond lengths of central metal–metal bonds and peripheral carbon–nitrogen bonds. Moreover, as two Mo–Ni bond lengths in the center of the chain are increased, the hemihelical conformation in surrounding ligands is stabilized gradually relative to the helical conformations.

Graphical abstract: Hemihelices on molecular scale: extended metal atom chains with helical perversions in ligands

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Publication details

The article was received on 22 Aug 2019, accepted on 16 Sep 2019 and first published on 02 Oct 2019


Article type: Paper
DOI: 10.1039/C9NJ04345D
New J. Chem., 2019,43, 16089-16095

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    Hemihelices on molecular scale: extended metal atom chains with helical perversions in ligands

    T. Liu, S. Peng and B. Jin, New J. Chem., 2019, 43, 16089
    DOI: 10.1039/C9NJ04345D

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