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Effect of Ring Strain on the Charge Transport of aRobust Norbornadiene – Quadricyclane-Based Molecular Photoswitch

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ABSTRACT

Integratingfunctional molecules into single-molecule devices isa key step toward the realization of future computing machines basedon the smallest possible components. In this context, photoswitchingmolecules that can make a transition between high and low conductivityin response to light are attractive candidates. Here we present thesynthesis and conductance properties of a new type of robust molecularphotothermal switch based on the norbornadiene (NB)–quadricyclane(QC) system. The transport through the molecule in the ON state isdominated by a pathway through the π-conjugated system, whichis no longer available when the system is switched to the OFF state.Interestingly, in the OFF state we find that the same pathway contributesonly 12% to the transport properties. We attribute this observationto the strained tetrahedral geometry of the QC. These results challengethe prevailing assumption that current will simply flow through theshortest through-bond path in a molecule.

No MeSH data available.


Optimized structure ofthe device region (scattering region) for NB-1 and QC-2 molecular junctions. The lengthsin brackets correspond to the S–S distance of the gas-phaserelaxed structures.
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fig3: Optimized structure ofthe device region (scattering region) for NB-1 and QC-2 molecular junctions. The lengthsin brackets correspond to the S–S distance of the gas-phaserelaxed structures.

Mentions: To understand the ON/OFF ratio observed, we simulated the transportproperties for NB-1 and QC-2 using quantumchemical modeling as shown in Figure 3. Full details of the simulation method are given inthe SI (Section IV).


Effect of Ring Strain on the Charge Transport of aRobust Norbornadiene – Quadricyclane-Based Molecular Photoswitch
Optimized structure ofthe device region (scattering region) for NB-1 and QC-2 molecular junctions. The lengthsin brackets correspond to the S–S distance of the gas-phaserelaxed structures.
© Copyright Policy
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC5385524&req=5

fig3: Optimized structure ofthe device region (scattering region) for NB-1 and QC-2 molecular junctions. The lengthsin brackets correspond to the S–S distance of the gas-phaserelaxed structures.
Mentions: To understand the ON/OFF ratio observed, we simulated the transportproperties for NB-1 and QC-2 using quantumchemical modeling as shown in Figure 3. Full details of the simulation method are given inthe SI (Section IV).

View Article: PubMed Central - PubMed

ABSTRACT

Integratingfunctional molecules into single-molecule devices isa key step toward the realization of future computing machines basedon the smallest possible components. In this context, photoswitchingmolecules that can make a transition between high and low conductivityin response to light are attractive candidates. Here we present thesynthesis and conductance properties of a new type of robust molecularphotothermal switch based on the norbornadiene (NB)–quadricyclane(QC) system. The transport through the molecule in the ON state isdominated by a pathway through the π-conjugated system, whichis no longer available when the system is switched to the OFF state.Interestingly, in the OFF state we find that the same pathway contributesonly 12% to the transport properties. We attribute this observationto the strained tetrahedral geometry of the QC. These results challengethe prevailing assumption that current will simply flow through theshortest through-bond path in a molecule.

No MeSH data available.