Computational insights into the electronic structure of TCNDQ and TCNP: the effect of Si substitution
| Autor: | Steven M. Maley, Robert C. Mawhinney |
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| Rok vydání: | 2019 |
| Předmět: |
010405 organic chemistry
Chemistry Diradical Substitution (logic) Electronic structure Tetracyanoethylene 010402 general chemistry Condensed Matter Physics 01 natural sciences Potential energy Tetracyanoquinodimethane 0104 chemical sciences Crystallography chemistry.chemical_compound Physical and Theoretical Chemistry Ground state |
| Zdroj: | Structural Chemistry. 30:1873-1885 |
| ISSN: | 1572-9001 1040-0400 |
| Popis: | Tetracyanodiphenoquinodimethane (TCNDQ) and tetracyanopyrenoquinodimethane (TCNP) are larger cyanocarbons related to tetracyanoethylene (TCNE) and tetracyanoquinodimethane (TCNQ). In contrast to TCNE and TCNQ, there are limited studies detailing the electronic structure of TCNDQ and TCNP. In this work, we provide structural characterization and adiabatic electron affinities (AEAs) of TCNDQ and TCNP. The isovalent substitution strategy (swapping C for Si) discussed previously by our group is applied, and the effect of Si substitution on the potential energy surfaces and AEAs of the parent compounds is assessed. Si substitution enhances the AEAs and stabilizes the triplet diradical ground state of both compounds. These findings provide missing information regarding the electronic structure of TCNDQ and TCNP and further demonstrate the effectiveness of the isovalent substitution strategy. |
| Databáze: | OpenAIRE |
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