(E )-1,3-Bis(anthracen-9-yl)prop-2-en-1-one: crystal structure and DFT study

Acta Crystallographica. Section E, Crystallographic Communications
Dian Alwani ZainuriSuhana Arshad

Abstract

The title compound, C31H20O, was synthesized using a Claisen-Schmidt condensation. The enone group adopts an s-trans conformation and the anthracene ring systems are twisted at angles of 85.21 (19) and 83.98 (19)° from the enone plane. In the crystal, mol-ecules are connected into chains along [100] via weak C-H⋯π inter-actions. The observed band gap of 3.03 eV is in excellent agreement with that (3.07 eV) calculated using density functional theory (DFT) at the B3LYP/6-311++G(d,p) level. The Hirshfeld surface analysis indicates a high percentage of C⋯H/H⋯C (41.2%) contacts in the crystal.

References

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Citations

Oct 16, 2018·Acta Crystallographica. Section E, Crystallographic Communications·Dian Alwani ZainuriSuhana Arshad
Oct 16, 2018·Acta Crystallographica. Section E, Crystallographic Communications·Dian Alwani ZainuriSuhana Arshad
Jun 29, 2018·Acta Crystallographica. Section E, Crystallographic Communications·Dian Alwani ZainuriSuhana Arshad

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Software Mentioned

Gaussian09

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