Crystal structure, Hirshfeld surface analysis and density functional theory study of 6-methyl-2-[(5-methylisoxazol-3-yl)methyl]-1H-benzimidazole
2021 ◽
Vol 77
(4)
◽
pp. 396-401
Keyword(s):
In the title molecule, C13H13N3O, the isoxazole ring is inclined to the benzimidazole ring at a dihedral angle of 69.28 (14)°. In the crystal, N—H...N hydrogen bonds between neighboring benzimidazole rings form chains along the a-axis direction. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H...H (48.8%), H...C/C...H (20.9%) and H...N/N...H (19.3%) 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 highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy gap is 4.9266 eV.
2021 ◽
Vol 77
(10)
◽
2021 ◽
Vol 77
(8)
◽
pp. 824-828
2020 ◽
Vol 76
(5)
◽
pp. 605-610
2021 ◽
Vol 77
(6)
◽
pp. 638-642
Keyword(s):
2020 ◽
Vol 76
(5)
◽
pp. 677-682
◽
Keyword(s):
2019 ◽
Vol 75
(10)
◽
pp. 1411-1417
2019 ◽
Vol 75
(11)
◽
pp. 1672-1678
2019 ◽
Vol 75
(1)
◽
pp. 58-63
◽
2020 ◽
Vol 76
(3)
◽
pp. 344-348
◽
2019 ◽
Vol 75
(9)
◽
pp. 1321-1326
◽