Crystal structure, Hirshfeld surface analysis and DFT study of (5E,5'E,6Z,6'Z)-6,6'-[ethane-1,2-diylbis(azanylylidene)]bis{5-[2-(4-fluorophenyl)- hydrazono]-3,3-dimethylcyclohexanone} 2.5-hydrate

被引：1
|
作者：
Kurbanova, Malahat Musrat [1 ]
Faizi, Md Serajul Haque [2 ]
Cinar, Emine Berrin [3 ]
Jamal, Asif [2 ]
Cemberci, Mustafa [3 ]
Sadigova, Arzu [1 ]
Askerov, Rizvan [1 ]
Dege, Necmi [4 ]
Nabi, Tahera [5 ]
机构：
[1] Baku State Univ, Organ Chem Dept, Z Khalilov 23, AZ-1148 Baku, Azerbaijan
[2] BRA Bihar Univ, Langat Singh Coll, PG Dept Chem, Muzaffarpur 842001, Bihar, India
[3] Ondokuz Mayis Univ, Fac Arts & Sci, Dept Phys, TR-55200 Samsun, Turkiye
[4] Ondokuz Mayis Univ, Fac Sci, Dept Phys, TR-55200 Samsun, Turkiye
[5] Fac Chem, Karte E Chahar, Kabul, Afghanistan
来源：
ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS | 2023年 / 79卷
关键词：
crystal structure; condensation; crystal packing; density functional theory; Hirshfeld surface analysis; hydrogen bonding; CYCLOADDITION; NMR;
D O I：
10.1107/S2056989023001895
中图分类号：
O7 [晶体学];
学科分类号：
0702 ; 070205 ; 0703 ; 080501 ;
摘要：
The title compound, C30H34F2N6O2.2.5H(2)O, was obtained by condensation of 2-[2-(4-fluorophenyl)hydrazono]-5,5-dimethylcyclohexan-1,3-dione with ethylenediamine in ethanol and crystallized as a 1:2.5 hydrate in space group C2/c. The two independent molecules, with approximate crystallographic C-2 symmetries, have different conformations and packing environments, are stabilized molecules. A Hirshfeld surface analysis showed that H...H contacts make by far the largest (48-50%) contribution to the crystal packing. From DFT calculations, the LUMO-HOMO energy gap of the molecule is 0.827 eV.
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收藏
页码：297 / +
页数：16
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