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Vapochromism induced by intermolecular electron transfer coupled with hydrogen-bond formation in zinc dithiolene complex

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Abstract

Hydrogen bonding (H-bonding) has long been used for structural regulations. Recently, some examples have been reported where electrical conductivity and magnetism were switched based on direct modulation of electronic states through H-bond. If the application of this strategy is realized to a wide range of functionalities, including optical properties, it will greatly expand the design criteria of functional molecular materials. Here, we report a novel zinc dithiolene complex crystal, which exhibits a new vapochromism induced by electron transfer through H-bonds. This crystal exhibits changes in both visible-light absorption and photoluminescence properties with single-crystal-to-single-crystal (SCSC) transformations caused by methanol or water vapor absorption. Single-crystal structural analysis revealed that the zinc dithiolene complex formed H-bonds with the vapor molecules. Importantly, first-principles calculations based on the periodic crystal structures indicated that the vapochromism in this crystal was solely induced by H-bond formation, not by structural changes. Detailed investigations of the energies and shapes of the crystal orbitals as well as Mulliken population analysis revealed that electron transfer through the H-bonds caused vapochromism in this crystal. The findings provide important insights into the material designs of novel vapochromic materials as well as other stimuli-responsive materials considering the intermolecular H-bonds in the solid-state.

Graphical abstract: Vapochromism induced by intermolecular electron transfer coupled with hydrogen-bond formation in zinc dithiolene complex

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Article information


Submitted
08 Sep 2020
Accepted
06 Oct 2020
First published
14 Oct 2020

J. Mater. Chem. C, 2020, Advance Article
Article type
Paper

Vapochromism induced by intermolecular electron transfer coupled with hydrogen-bond formation in zinc dithiolene complex

S. Yokomori, S. Dekura, T. Fujino, M. Kawamura, T. Ozaki and H. Mori, J. Mater. Chem. C, 2020, Advance Article , DOI: 10.1039/D0TC04280C

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