Electronic Structure and Charge Transport Properties of a Series of 3,6-(Diphenyl)-s-tetrazine Derivatives: Are They Suitable Candidates for Molecular Electronics?

Moral, M.; García, G.; Garzón, A.; Granadino-Roldán, J.M.; Fox, M.A.; Yufit, D.S.; Peñas, A.; Melguizo, M.; Fernández-Gómez, M.

doi:10.1021/jp5049698

Electronic Structure and Charge Transport Properties of a Series of 3,6-(Diphenyl)-s-tetrazine Derivatives: Are They Suitable Candidates for Molecular Electronics?

Moral, M.; García, G.; Garzón, A.; Granadino-Roldán, J.M.; Fox, M.A.; Yufit, D.S.; Peñas, A.; Melguizo, M.; Fernández-Gómez, M.

Authors

M. Moral

G. García

A. Garzón

J.M. Granadino-Roldán

Dr Mark Fox m.a.fox@durham.ac.uk
Assistant Professor

D.S. Yufit

A. Peñas

M. Melguizo

M. Fernández-Gómez

Abstract

Optoelectronic and charge-transport related properties of a series of 3,6-diphenyl-s-tetrazine derivatives, including F, Cl, Br, and CN substituents, have been analyzed. The molecular structure and electronic properties of the new fluorine-containing derivative, bis(3,6-difluorophenyl)-s-tetrazine, were explored by spectroscopic, electrochemical, and theoretical methods. The effects of the substituent on the pristine compound have been assessed from a theoretical perspective, showing that the fluorinated and brominated derivatives have the highest predicted electron mobilities, whereas the cyano derivative is foreseen to undergo the most efficient electron injection process.

Citation

Moral, M., García, G., Garzón, A., Granadino-Roldán, J., Fox, M., Yufit, D., …Fernández-Gómez, M. (2014). Electronic Structure and Charge Transport Properties of a Series of 3,6-(Diphenyl)-s-tetrazine Derivatives: Are They Suitable Candidates for Molecular Electronics?. Journal of Physical Chemistry C, 118(46), 26427-26439. https://doi.org/10.1021/jp5049698

Journal Article Type	Article
Publication Date	Nov 20, 2014
Deposit Date	Nov 17, 2014
Publicly Available Date	Nov 20, 2014
Journal	Journal of Physical Chemistry C
Print ISSN	1932-7447
Electronic ISSN	1932-7455
Publisher	American Chemical Society
Peer Reviewed	Peer Reviewed
Volume	118
Issue	46
Pages	26427-26439
DOI	https://doi.org/10.1021/jp5049698

Files

Accepted Journal Article (917 Kb)
PDF

Copyright Statement
This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry C, copyright © 2014 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://dx.doi.org/10.1021/jp5049698.