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.

引用

页码：297 / +

页数：16

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