Crystal structure, Hirshfeld surface analysis and DFT study of N-(2-amino-5-methylphenyl)-2-(5-methyl-1H-pyrazol-3-yl)acetamide
2021 ◽
Vol 77
(6)
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pp. 638-642
Keyword(s):
The title molecule, C13H16N4O, adopts an angular conformation. In the crystal a layer structure is generated by N—H...O and N—H...N hydrogen bonds together with C—H...π(ring) interactions. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H...H (53.8%), H...C/C...H (21.7%), H...N/N...H (13.6%), and H...O/O...H (10.8%) 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 5.0452 eV.
2021 ◽
Vol 77
(8)
◽
pp. 824-828
2020 ◽
Vol 76
(5)
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pp. 677-682
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Keyword(s):
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
2020 ◽
Vol 76
(3)
◽
pp. 370-376
2019 ◽
Vol 75
(10)
◽
pp. 1411-1417