Concepedia

Antiaromatic non-alternant heterocyclic compounds as molecular wires

Edmund Leary, Carlos Roldán-Piñero, Rocío Rico-Sánchez-Mateos, Linda A. Zotti

Journal of Materials Chemistry C · 2024 · 10 citations · 39 references

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Abstract

We have theoretically studied the electron-transport properties of a family of molecular junctions containing the non-alternant antiaromatic pentalene moiety stabilised with various 5-membered heterocycles.

References

39

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

John P. Perdew · Physical review. B, Condensed matter · 1986 · 18.7K citations

, , +11

Fully optimized contracted Gaussian basis sets for atoms Li to Kr

Ansgar Schäfer, Hans W. Horn, Reinhart Ahlrichs · The Journal of Chemical Physics · 1992 · 9.6K citations

, , +11

Electronic structure calculations on workstation computers: The program system turbomole

Reinhart Ahlrichs, Michael Bär, Marco Häser et al. · Chemical Physics Letters · 1989 · 8.5K citations

, , +9

A complete basis set model chemistry. I. The total energies of closed-shell atoms and hydrides of the first-row elements

George A. Petersson, Andrew F. Bennett, Thomas G. Tensfeldt et al. · The Journal of Chemical Physics · 1988 · 3.1K citations

, , +13

Amine−Gold Linked Single-Molecule Circuits:  Experiment and Theory

Su Ying Quek, Latha Venkataraman, Hyoung Joon Choi et al. · Nano Letters · 2007 · 490 citations · Full text

, , +17