Theoretical study of a neutral, doubly protonated, and doubly deprotonated porphyrin dithiolate used as a molecular switch

Girard, Yvan; Kondo, Masakazu; Yoshizawa, Kazunari

doi:10.1016/j.chemphys.2006.03.039

Cited by 41 publications

(35 citation statements)

References 41 publications

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“…The diamino variant of the former system shows similar switching behavior (with two protonation steps instead of one). [14][15][16] Protonation and deprotonation effects on the conductivity of porphyrins [17] and the increase of rectifying behavior resulting from proton transfer in molecular wires [18] have been studied theoretically. [13] In redox or acid switching of the structurally related poly-and oligoanilines, on the other hand, the p system is rearranged by shifting nitrogen lone pairs to C-N double bonds and back.…”

Section: Introductionmentioning

confidence: 99%

Controlling Molecular Conductance: Switching Off π Sites through Protonation

Schlicke¹,

Herrmann²

2014

ChemPhysChem

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Conductance switching through chemical modification of a molecular bridge is a major goal in molecular electronics, with the potential to lead to molecule-based functional devices. In terms of switching speed, mechanisms that rely on only minor rearrangements of molecular structures are particularly promising. We demonstrate, based on density functional theory calculations combined with a coherent tunneling approach, how protonation and deprotonation of amine-substituted or amine-bridged model molecular wires can switch off and on π-sites and thus: a) remove or introduce interference features in the electron transmission, and b) decrease or increase coupling along a chain. This mechanism may also be relevant for interactions between molecular bridges and metal cations, for example, in sensor applications.

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Section: Introductionmentioning

confidence: 99%

Controlling Molecular Conductance: Switching Off π Sites through Protonation

Schlicke¹,

Herrmann²

2014

ChemPhysChem

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“…[1][2][3][4][5] Among these devices, most investigations are focused on molecular switch because it is the basic principle in any modern design of logic and memory circuits. Molecular switch devices can be mainly divided into two categories, including electronic switch devices which control the conversion between on and o® states by an external trigger such as the electric¯eld, 6 the tip of scanning tunneling microscopy (STM), 7 the redox process, 8 etc.…”

Section: Introductionmentioning

confidence: 99%

The Electronic Transport Properties in Naphthopyran-Based Optical Molecular Switch With Carbon Nanotube Electrodes

Xia

Zhang

2013

J. Theor. Comput. Chem.

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By applying nonequilibrium Green's function (NEGF) formalism combined¯rst-principles density functional theory (DFT), we investigate the electronic transport properties of optical molecular switch based on the naphthopyran molecule with two di®erent single-walled carbon nanotube (SWCNT) electrodes. The molecule that comprises the switch can convert between the closed and open forms upon photoexcitation. Theoretical results show that these two forms exhibit very di®erent conductance properties both in armchair and zigzag junction, which can realize the on and o® states of the molecular switch. Meantime, the chirality of the SWCNT electrodes strongly a®ects the switching characteristics of the molecular junctions. The maximum value of on-o® ratio can reach 292 at 1.6 V for the switch with zigzag SWCNT electrodes.

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“…The effects of protonation and other electrochemical reactions on molecular conductance were studied previously [15,16] . However, transport and rectification of the PMPH molecular junction have not been studied based on first principles, and the rectification direction inversion has not been explained.…”

Section: Introductionmentioning

confidence: 99%

Protonation effects on electron transport through diblock molecular junctions: A theoretical study

Huang

et al. 2008

Sci. China Ser. B-Chem.

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Diblock oligomers are widely used in molecular electronics. Based on fully self-consistent nonequilibrium Green ' s function method and density functional theory, we study the electron transport properties of the molecular junction with a dipyrimidinyl-diphenyl (PMPH) diblock molecule sandwiched between two gold electrodes. Effects of different kinds of molecule-electrode anchoring geometry and protonation of the PMPH molecule are studied. Protonation leads to both conductance and rectification enhancements. However, the experimentally observed rectifying direction inversion is not found in our calculation. The preferential current direction is always from the pyrimidinyl to the phenyl side. Our calculations indicate that the protonation of the molecular wire is not the only reason of the rectification inversion.

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Theoretical study of a neutral, doubly protonated, and doubly deprotonated porphyrin dithiolate used as a molecular switch

Cited by 41 publications

References 41 publications

Controlling Molecular Conductance: Switching Off π Sites through Protonation

Controlling Molecular Conductance: Switching Off π Sites through Protonation

The Electronic Transport Properties in Naphthopyran-Based Optical Molecular Switch With Carbon Nanotube Electrodes

Protonation effects on electron transport through diblock molecular junctions: A theoretical study

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