Highly insulating alkane rings with destructive σ-interference

Impact of the terminal end-group on the electrical conductance in alkane linear chains

“…2, one could notice there is an excellent similitude between the DFT simulations and the STM measurements. 21,31,39,40…”

“…1–8 Moreover, the electrical conductance and Seebeck coefficient of single molecules can be controlled in a deterministic manner by chemically varying their anchor groups to external electrodes and this research focuses on this parameter. 9–16…”

“…[1][2][3][4][5][6][7][8] Moreover, the electrical conductance and Seebeck coefficient of single molecules can be controlled in a deterministic manner by chemically varying their anchor groups to external electrodes and this research focuses on this parameter. [9][10][11][12][13][14][15][16] In this study, we look to demonstrate that the nature or type of anchor groups used to bind molecules to metal electrodes also affects transport through single-molecule junctions. [17][18][19][20] This research describes the effects of anchoring groups on the conductance of single molecules using n-alkane single chains as a model system.…”

Visualizing And Comparing Quantum Interference In The π-system And σ-system Of Organic Molecules

“…Typically the σ-orbitals are not considered in the methods for predicting QI in conjugated molecules as σ-orbital contribution drops off extremely rapidly with length and is only signficant in certain limited situations. 30 Recently, destructive QI has also been identified in the σ-systems of molecules, such as saturated silanes 31,32 , the Bicyclo[2.2.2]octane class of molecules 33 and cyclo-alkanes 34 . The QI in σ-systems has been utilized to engineer short molecules with comprehensive suppression of the electronic transmission.…”

“…The QI in σ-systems has been utilized to engineer short molecules with comprehensive suppression of the electronic transmission. 31,32,34 Given the differences in the orbital character of the π-orbitals of conjugated molecules and the σ-orbitals of saturated systems, a natural question to ask is: is the orbital picture of destructive QI in σ-systems similar to that seen in π-systems or do we expect differences?…”