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

The title compound, C(31)H(20)O, 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, mol­ecules are connected into chains along [...

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Detalles Bibliográficos
Autores principales: Zainuri, Dian Alwani, Razak, Ibrahim Abdul, Arshad, Suhana
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2018
Materias:
Research Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5946975/
https://www.ncbi.nlm.nih.gov/pubmed/29765753
http://dx.doi.org/10.1107/S2056989018003791
Descripción
Sumario:The title compound, C(31)H(20)O, 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, mol­ecules are connected into chains along [100] via weak C—H⋯π inter­actions. 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.

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