The electron affinities of TCNE and TCNQ: the effect of silicon substitution View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2019-02

AUTHORS

Steven M. Maley, Crystal Esau, Robert C. Mawhinney

ABSTRACT

The cyanocarbons tetracyanoethylene (TCNE) and tetracyanoquinodimethane (TCNQ) are important electron acceptors used in organic electronic applications. A common approach to enhancing their performance is by structural modification with previous studies focusing on substituting the cyano ligands or annular moiety. In this work, we assess the effect of hypovalent substitution, swapping carbon for silicon, on the potential energy surfaces and adiabatic electron affinities (AEAs). Si-substitution generally enhances AEA, and in the case of TCNQ stabilizes an open-shell singlet diradical state. Such findings may find value in the design of new materials based on the cyanocarbon platform. More... »

PAGES

1-13

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s11224-018-1186-1

DOI

http://dx.doi.org/10.1007/s11224-018-1186-1

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1107663258


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