Abstract
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 37.64 (16)°. In the crystal, mol-ecules are linked by O--H⋯O and N-H⋯O hydrogen bonds, forming chains along [010]. In addition, weak C-H⋯O, C-H⋯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/6-311 G++(d,p) basis level and the HOMO-LUMO behaviour was elucidated to determine the energy gap. The obtained values of 2.70 eV (experimental) and 2.80 eV (DFT) are desirable for optoelectronic applications. The inter-molecular inter-actions were qu-anti-fied and analysed using Hirshfeld surface analysis.
Highlights
Chalcone compounds consist of open-chain flavanoids in which two aromatic rings are joined by a three carbon, unsaturated carbonyl system (Thanigaimani et al, 2015)
The design of the chalcone system such as donor––acceptor (D– –A) plays a significant role in intramolecular charge–transfer transitions (ICT) in which optical excitation leads to the movement of charge from the donor group to the acceptor group
The chalcone bridge consists of two different double bonds, C C and carbonyl group (C O), which contribute to the conjugation of charge transfer, leading to their excellent structural and spectroscopic properties
Summary
Chalcone compounds consist of open-chain flavanoids in which two aromatic rings are joined by a three carbon , unsaturated carbonyl system (Thanigaimani et al, 2015). The design of the chalcone system such as donor––acceptor (D– –A) plays a significant role in intramolecular charge–transfer transitions (ICT) in which optical excitation leads to the movement of charge from the donor group to the acceptor group. The chalcone bridge consists of two different double bonds, C C and C O, which contribute to the conjugation of charge transfer, leading to their excellent structural and spectroscopic properties (de Toledo et al, 2018). The non-linear optical (NLO) properties of chalcone molecules originate mainly from a strong donor– acceptor intramolecular interaction and delocalization of the -electrons (Prabhu et al, 2015). The title chalcone compound was successfully synthesized and its crystal structure is reported
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