Crystal structure and optical spectroscopic analyses of (E)-3-(1H-indol-2-yl)-1-(4-nitro-phen-yl)prop-2-en-1-one hemihydrate.
Acta Crystallogr E Crystallogr Commun
; 74(Pt 11): 1589-1594, 2018 Nov 01.
Article
em En
| MEDLINE
| ID: mdl-30443387
The asymmetric unit of the title compound, 2C17H12N2O3·H2O comprises two mol-ecules of (E)-3-(1H-indol-2-yl)-1-(4-nitro-phen-yl)prop-2-en-1-one and a water mol-ecule. The main mol-ecule adopts an s-cis configuration with respect to the C=O and C=C bonds. The dihedral angle between the indole ring system and the nitro-substituted benzene ring is 37.64â
(16)°. In the crystal, mol-ecules are linked by O--Hâ¯O and N-Hâ¯O hydrogen bonds, forming chains along [010]. In addition, weak C-Hâ¯O, C-Hâ¯π and π-π inter-actions further link the structure into a three-dimensional network. The optimized structure was generated theoretically via a density functional theory (DFT) approach at the B3LYP/6-311â
G++(d,p) basis level and the HOMO-LUMO behaviour was elucidated to determine the energy gap. The obtained values of 2.70â
eV (experimental) and 2.80â
eV (DFT) are desirable for optoelectronic applications. The inter-molecular inter-actions were qu-anti-fied and analysed using Hirshfeld surface analysis.
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01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Acta Crystallogr E Crystallogr Commun
Ano de publicação:
2018
Tipo de documento:
Article
País de afiliação:
Malásia