Structural, Hirshfeld and DFT studies of conjugated D–π–A carbazole chalcone crystal
2020 ◽
Vol 76
(3)
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pp. 387-391
Keyword(s):
A new conjugated carbazole chalcone compound, (E)-3-[4-(9,9a-dihydro-8aH-carbazol-9-yl)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one (CPNC), C27H18N2O3, was synthesized using a Claisen–Schmidt condensation reaction. CPNC crystallizes in the monoclinic non-centrosymmetric space group Cc and adopts an s-cis conformation with respect to the ethylenic double bonds (C=O and C=C). The crystal packing features C—H...O and C—H...π interactions whose percentage contribution was quantified by Hirshfeld surface analysis. Quantum chemistry calculations including geometrical optimization and molecular electrostatic potential (MEP) were analysed by density functional theory (DFT) with a B3LYP/6–311 G++(d,p) basis set.
2018 ◽
Vol 74
(7)
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pp. 847-855
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Keyword(s):
2019 ◽
Vol 75
(1)
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pp. 58-63
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2020 ◽
Vol 76
(5)
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pp. 605-610
2021 ◽
Vol 77
(6)
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pp. 638-642
Keyword(s):
2020 ◽
Vol 76
(3)
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pp. 370-376
2020 ◽
Vol 76
(5)
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pp. 677-682
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Keyword(s):
2019 ◽
Vol 75
(10)
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pp. 1411-1417