Crystal structure, Hirshfeld surface analysis and DFT study of 1-ethyl-3-phenyl-1,2-dihydroquinoxalin-2-one
2021 ◽
Vol 77
(1)
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pp. 18-22
Keyword(s):
H 26
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In the title molecule, C16H14N2O, the dihydroquinoxaline moiety is not planar as there is a dihedral angle of 4.51 (5)° between the constituent rings. In the crystal, C—H...O hydrogen bonds form helical chains about the crystallographic 21 screw axis in the b-axis direction. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H...H (51.7%), H...C/C...H (26%) and H...O/O...H (8.5%) interactions. The optimized structure calculated using density functional theory (DFT) 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 3.8918 eV.
2021 ◽
Vol 77
(6)
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pp. 638-642
Keyword(s):
2020 ◽
Vol 76
(5)
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pp. 677-682
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Keyword(s):
2019 ◽
Vol 75
(1)
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pp. 58-63
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2020 ◽
Vol 76
(10)
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pp. 1551-1556
Keyword(s):
2021 ◽
Vol 77
(8)
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pp. 824-828
2020 ◽
Vol 76
(8)
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pp. 1325-1330
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