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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

the journal of physical chemistry c

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

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