Computational insights into the electronic structure of TCNDQ and TCNP: the effect of Si substitution View Full Text


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Article Info

DATE

2019-03-27

AUTHORS

Steven M. Maley, Robert C Mawhinney

ABSTRACT

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. More... »

PAGES

1-13

Journal

TITLE

Structural Chemistry

ISSUE

N/A

VOLUME

N/A

Author Affiliations

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s11224-018-1265-3

DOI

http://dx.doi.org/10.1007/s11224-018-1265-3

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1113042264


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