Recently, a wide number of pharmacological activities, such as anti-leishmanial, antioxidant and antitumor, have been discovered for neolignane analogues. To provide a view of the non-linear optical behavior of the third order of the crystal 2-(4-nitrophenoxy)-1-phenylethanone (NPH-PE) in the static and dynamic cases, we calculated its linear polarizability (α) and second hyperpolarizability (γ). We used a new supermolecule approach combined with an iterative electrostatic system whose atoms of the neighboring molecules are represented by point charges. A comprehensive investigation of NPH-PE is reported by single crystal X-ray diffraction and FT-Raman and NMR spectroscopy. In addition, a combination of density functional theory (DFT) with the CAM-B3LYP functional and the 6-311+G(d) basis set was used to calculate the molecular structure optimization, the vibrational frequencies, and the intensity of the vibrational bands. Concerning the values of the third-order optical nonlinearity, the second hyperpolarizability of the embedded molecule showed an increase of 125 058% in comparison with the corresponding result in the static case.

Natural products have stood out due to their wide range of biological activities. Among the various naturally occurring classes, we can highlight chalcones, sulfonamides and hybrid compounds formed by both. Although many pharmacological activities of these classes of compounds are known, new ones have arisen lately and require detailed structural and biological analyses. Herein, we report the synthesis and structural elucidation of a novel sulfonamide chalcone 2,5-dichloro-N-{3-[(2E)-3-(4-nitrophenyl)prop-2-enoyl]phenyl}benzenesulfonamide (BSC) by Single Crystal X-ray Diffraction and spectroscopy analysis (Infrared, NMR and Mass Spectroscopy). Topology was determined through Hirshfeld surface analysis and the electrostatic potential map, while the energy of frontier molecular orbitals was used to evaluate the stability of BSC. Additionally, the cytotoxicity of the title compound was evaluated through the MTT colorimetric method. We show that the BSC compound has a planar conformation in its chalcone portion, which is further corroborated by the low angle between the aromatic rings (5.23°). In addition, intermolecular interactions of type C–H⋯O and N–H⋯O make up a dimeric supramolecular arrangement. An inverse virtual screening approach allowed identifying potential biological applications for BSC, which indicated that BSC might interact with the binding sites of RARα and RARβ. Consequently, BSC was experimentally evaluated against three cancer cell lines, and was shown to hold potent anticancer activity. In addition, a cytotoxic effect was observed for all strains, which was more pronounced for HCT-116, a colon cancer cell line.

A broad analysis of a novel azine is reported using single crystal X-ray diffraction and characterization methods (IR, NMR and MS). Additional studies were conducted using density functional theory with the CAM-B3LYP functional and the 6-311+G(d) basis set, with the intention of calculating molecular structure optimization, vibrational frequencies, and the intensity of the vibrational bands. These results were seen to be in close agreement with those reported in the literature. Besides that, we determined the linear polarization (α) and the second hyperpolarizability (γ) of this new azine to understand its linear and nonlinear optical behaviour in both static and dynamic cases. A new supermolecule approach is employed, combined with an interactive electrostatic system in which the atoms of the neighbouring molecules are considered as point charges. The ab initio computational results of (hyper) polarizabilities derived from an iterative process confirm this crystal as a good candidate for photonic devices, such as optical switches, modulators, pyrazoline derivatives, and optical power applications. Besides that, we also calculated the effect of the solvent on the nonlinear optical properties of the title compound.