Crystal structure, Hirshfeld surface analysis and density functional theory study of benzyl 2-oxo-1-(prop-2-yn-1-yl)-1,2-dihydroquinoline-4-carboxylate
2021 ◽
Vol 77
(8)
◽
pp. 824-828
Keyword(s):
The title molecule, C20H15NO3, adopts a Z-shaped conformation with the carboxyl group nearly coplanar with the dihydroquinoline unit. In the crystal, corrugated layers are formed by C—H...O hydrogen bonds and are stacked by C—H...π(ring) interactions. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H...H (43.3%), H...C/C...H (26.6%) and H...O/O...H (16.3%) interactions. The optimized structure calculated using density functional theory at the B3LYP/ 6–311 G(d,p) level is compared with the experimentally determined structure in the solid state. The calculated HOMO–LUMO energy gap is 4.0319 eV.
2021 ◽
Vol 77
(6)
◽
pp. 638-642
Keyword(s):
2020 ◽
Vol 76
(5)
◽
pp. 677-682
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Keyword(s):
2021 ◽
Vol 77
(4)
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pp. 396-401
2019 ◽
Vol 75
(1)
◽
pp. 58-63
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2020 ◽
Vol 76
(10)
◽
pp. 1551-1556
Keyword(s):
2020 ◽
Vol 76
(8)
◽
pp. 1325-1330
2020 ◽
Vol 76
(5)
◽
pp. 605-610
2019 ◽
Vol 75
(10)
◽
pp. 1411-1417