(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
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author Zainuri, Dian Alwani
Razak, Ibrahim Abdul
Arshad, Suhana
author_facet Zainuri, Dian Alwani
Razak, Ibrahim Abdul
Arshad, Suhana
author_sort Zainuri, Dian Alwani
collection PubMed
description 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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spelling pubmed-59469752018-05-15 (E)-1,3-Bis(anthracen-9-yl)prop-2-en-1-one: crystal structure and DFT study Zainuri, Dian Alwani Razak, Ibrahim Abdul Arshad, Suhana Acta Crystallogr E Crystallogr Commun Research Communications 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. International Union of Crystallography 2018-03-09 /pmc/articles/PMC5946975/ /pubmed/29765753 http://dx.doi.org/10.1107/S2056989018003791 Text en © Zainuri et al. 2018 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/
spellingShingle Research Communications
Zainuri, Dian Alwani
Razak, Ibrahim Abdul
Arshad, Suhana
(E)-1,3-Bis(anthracen-9-yl)prop-2-en-1-one: crystal structure and DFT study
title (E)-1,3-Bis(anthracen-9-yl)prop-2-en-1-one: crystal structure and DFT study
title_full (E)-1,3-Bis(anthracen-9-yl)prop-2-en-1-one: crystal structure and DFT study
title_fullStr (E)-1,3-Bis(anthracen-9-yl)prop-2-en-1-one: crystal structure and DFT study
title_full_unstemmed (E)-1,3-Bis(anthracen-9-yl)prop-2-en-1-one: crystal structure and DFT study
title_short (E)-1,3-Bis(anthracen-9-yl)prop-2-en-1-one: crystal structure and DFT study
title_sort (e)-1,3-bis(anthracen-9-yl)prop-2-en-1-one: crystal structure and dft study
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5946975/
https://www.ncbi.nlm.nih.gov/pubmed/29765753
http://dx.doi.org/10.1107/S2056989018003791
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AT arshadsuhana e13bisanthracen9ylprop2en1onecrystalstructureanddftstudy

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