(E)-1,3-Bis(anthracen-9-yl)prop-2-en-1-one: crystal structure and DFT study
2018 ◽
Vol 74
(4)
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pp. 492-496
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Keyword(s):
Band Gap
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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, 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.
2020 ◽
Vol 76
(5)
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pp. 605-610
2019 ◽
Vol 75
(10)
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pp. 1411-1417
2020 ◽
Vol 76
(7)
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pp. 1075-1079
2019 ◽
Vol 75
(11)
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pp. 1672-1678
2020 ◽
Vol 76
(3)
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pp. 344-348
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2020 ◽
Vol 76
(4)
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pp. 467-472
2020 ◽
Vol 76
(5)
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pp. 629-636
2017 ◽
Vol 73
(4)
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pp. 524-527