The electron affinities of TCNE and TCNQ: the effect of silicon substitution
| Autor: | Steven M. Maley, Crystal Esau, Robert C. Mawhinney |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
chemistry.chemical_classification
Silicon 010405 organic chemistry Diradical chemistry.chemical_element Cyanocarbon Tetracyanoethylene Electron acceptor 010402 general chemistry Condensed Matter Physics 01 natural sciences Tetracyanoquinodimethane 0104 chemical sciences chemistry.chemical_compound Crystallography chemistry Moiety Singlet state Physical and Theoretical Chemistry |
| Zdroj: | Structural Chemistry. 30:289-301 |
| ISSN: | 1572-9001 1040-0400 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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