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

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• 作者：M贸nica Moral ; Gregorio Garc铆a ; Andr茅s Garz贸n ; Jos茅 M. Granadino-Rold谩n ; Mark A. Fox ; Dmitry S. Yufit ; Antonio Pe帽as ; Manuel Melguizo ; Manuel Fern谩ndez-G贸mez
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：November 20, 2014
• 年：2014
• 卷：118
• 期：46
• 页码：26427-26439
• 全文大小：528K
• ISSN：1932-7455

文摘

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.