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Configuration- and Conformation-Dependent Electronic-Structure Variations in 1,4-Disubstituted Cyclohexanes Enabled by a Carbon-to-Silicon Exchange
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2014 (English)In: Chemistry - A European Journal, ISSN 0947-6539, E-ISSN 1521-3765, Vol. 20, no 30, 9304-9311 p.Article in journal (Refereed) Published
Abstract [en]

Cyclohexane, with its well-defined conformers, could be an ideal force-controlled molecular switch if it were to display substantial differences in electronic and optical properties between its conformers. We utilize sigma conjugation in heavier analogues of cyclohexanes (i.e. cyclohexasilanes) and show that 1,4-disubstituted cyclohexasilanes display configuration-and conformation-dependent variations in these properties. Cis- and trans-1,4-bis(trimethylsilylethynyl)-cyclohexasilanes display a 0.11 V difference in their oxidation potentials (computed 0.11 V) and a 0.34 eV difference in their lowest UV absorption (computed difference between first excitations 0.07 eV). This is in stark contrast to differences in the corresponding properties of analogous all-carbon cyclohexanes (computed 0.02 V and 0.03 eV, respectively). Moreover, the two chair conformers of the cyclohexasilane trans isomer display large differences in electronic-structure-related properties. This enables computational design of a mechanically force-controlled conductance switch with a calculated single-molecule ON/OFF ratio of 213 at zero-bias voltage.

Place, publisher, year, edition, pages
2014. Vol. 20, no 30, 9304-9311 p.
Keyword [en]
conformational analysis, conjugation, electronic structure, molecular switches, silanes
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Other Chemistry Topics
URN: urn:nbn:se:kth:diva-149507DOI: 10.1002/chem.201402610ISI: 000339568800023ScopusID: 2-s2.0-84904695372OAI: diva2:739944
Swedish Research CouncilCarl Tryggers foundation Swedish Foundation for Strategic Research Wenner-Gren Foundations

QC 20140822

Available from: 2014-08-22 Created: 2014-08-22 Last updated: 2015-06-23Bibliographically approved

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Ahuja, Rajeev
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Applied Material Physics
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