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• Investigated the electronic structure and nonlinear optical properties of crocetin using M06-2X/6-311+ G (d,p) theoretical methods. • Analyzed the effect of external electric field intensity and solar irradiance wavelength on crocetin's molecular characteristics. • Significant wavelength dependency of nonlinear optical features in the visible region was observed. Natural sensitizing dyes in solar energy applications have gained attention due to their sustainability, cost-effectiveness, and environmental friendliness. However, enhancing their performance, light-harvesting efficiency, and durability requires a deeper understanding of their structural and electronic properties under solar irradiance. Accordingly, this study explores the electronic structure and nonlinear optical properties of crocetin dye (cis and trans conformers) under varying external electric fields using M06-2X/6-311+ G (d,p) model chemistry. The absorption characteristics strongly depend on field intensity, with electron injection efficiency expected to decrease as the field increases. Key nonlinear optical (NLO) parameters, such as dipole moment, polarizability, and hyperpolarizabilities, were calculated at solar irradiance peak frequencies. The NLO properties are wavelength-independent in the infrared region but show significant wavelength dependency in the visible region, increasing substantially near the absorption energy. [Display omitted] [ABSTRACT FROM AUTHOR]

• A new NLO active allylidene malononitrile is synthesized. • The structure was confirmed using SC-XRD, 1H NMR, 13C NMR, and FTIR spectroscopy. • HOMO-LUMO energy were analysed using density functional theory (DFT). • Third-order nonlinear susceptibility highlighted the potential for NLO applications. Functionalized alkylidene malononitriles play a crucial role as donor-acceptor molecules, exhibiting notable nonlinear optical (NLO) properties. Allylidene malononitriles, an analogue of alkylidene malononitriles, have not been explored before for their optical properties. The present work deals with the synthesis of (Z)-2-(3-(4-bromophenyl)-3-chloroallylidene) malononitrile using Knoevenagel condensation reaction of Z-3-(4-bromophenyl)-3-chloroacrylaldehyde and malononitrile. Structure of the compound was elucidated by single-crystal X-ray crystallography and related spectroscopic studies like FT-IR, NMR (1H, 13C), and UV–Vis spectroscopy, which were further supported with computational studies using Density Functional Theory (DFT) approach. The photoluminescence spectra showed that the compound exhibited an emission peak at 425 nm with an excitation wavelength of 352 nm. The single crystal study reveals that the compound belongs to a monoclinic system with space group P2 1 /c. The thermal characteristics of the compound was analysed using TGA-DTA/DSC. Investigation of the third-order nonlinear susceptibility was done by femtosecond Z-scan technique and demonstrated the potential of phenyl-substituted allylidene malononitriles for its nonlinear optical applications. The observed positive lensing and strong reverse saturable absorption (RSA) at both visible (532 nm) and Near IR (800 nm) regions make this compound a promising candidate for optoelectronic applications. [Display omitted] [ABSTRACT FROM AUTHOR]

Abstract In the present work, co-crystals synthesis of pyrimethamine with 3,4,5-trihydroxybenzoic acid (Gallic acid), its single crystal analysis, spectroscopic data, and computational studies have been accomplished. The single crystal analysis shows that there are C H⋯O, N H⋯N, N H⋯Cl and O H⋯O types hydrogen bonding interactions responsible to stabilizes these chemical structural designs in the form of 3-dimensional (3-D) network. Additional stabilization of this 3-D set-up is attributed by the π-π and C H ... π interactions. Furthermore, the computational study was carried out for comparative purpose. Natural bond orbitals (NBOs), frontier molecular orbitals (FMOs), molecular electrostatic potential (MEP) surfaces and FT-IR analysis were performed using DFT/B3LYP/6-311 + G(d,p) level. While, the UV–Vis analysis of DETM was done by using TD-DFT/B3LYP/6-311 + G(d,p) level of theory. NBO study shows non-covalent interactions (NCIs) which are in good agreement with experimental SC-XRD findings. Calculated FT-IR bands are also found to be in good agreement with experimental FT-IR findings. FMOs and UV–Vis results allowed us to explain the vertical transitions and to interpret the nonlinear optical (NLO) properties. Chemical reactivity of DETM was indicated through the color scheme of plotting MEP surfaces. The NLO properties of DETM have been compared to the standard molecule urea. Graphical abstract Image 1 Highlights • Co-crystals synthesis of 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrim idin-1-ium 3,4,5-trihydroxybenzoate-methanol was performed. • XRD, FTIR, UV-Vis and computational studies were carried out. • Comparative study reveals a good agreement between experimental and DFT results. • NBO study shows non-covalent interactions (NCIs) which are in good agreement with experimental SC-XRD findings. • FMO, MEP and NLO properties were determined at DFT/B3LYP/6-311+G(d,p) level. [ABSTRACT FROM AUTHOR]

Abstract Single crystals of an organic charge-transfer compound, 4-nitrobenzyl isoquinolinium picrate, [4NO 2 BzIQl][PIC](1), were grown by slow evaporation technique at room temperature. Single crystal XRD and powder XRD studies conform the crystal structure and crystalline nature. In the title compound, the [4NO 2 BzIQl]+ cations and the [PIC]- anions stack into a columnar structure through π···π and C H···π interactions. The FT-IR and Raman spectra were recorded and analyzed with the aid of density functional theory calculations in order to make a suitable assignment of the observed bands. The simulated spectrum satisfactorily coincides with the experimental UV–visible spectrum. Thermal stability and the major gaseous products of decomposition at 293 °C were examined by TG-DTA-MS technique. The material shows three main emission peaks about 385, 467 and 538 nm upon excitation at 241 nm in solid state at room temperature. The excited state energy from theoretical UV–vis spectra, the total energy of intramolecular interactions and nonlinear optical properties were studied using DFT calculations. Graphical abstract Image 1 Highlights • A organic charge-transfer compound of 4-nitrobenzylisoquinolinium picrate was synthesized and characterized. • The detailed interpretation of IR and Raman spectra and emission spectra of the crystal was reported. • The thermal stability of the organic crystal was analyzed by TG-TDA-MS technique. • The energy of weak interactions in the molecule and nonlinear optical properties were studies using DFT calculations. • The title compound shows main emission peaks at 385, 467 and 538 nm in solid state at room temperature. [ABSTRACT FROM AUTHOR]

In this study, Sulfadiazine-Ortho-Vanillin Schiff base namely (E)-4-((2-hydroxy-3-methoxybenzylidene)amino) N-(pyrimidin-2-yl)benzene-sulfonamide (BS) was synthesized. Chemical characterization and computational studies using different techniques like XRD, FT-IR, UV–Vis, NBO, FMO, and MEP have been employed. Density functional theory (DFT) calculations have been performed at M06-2X/6-311 + G(d,p) level of theory to obtain optimized geometry and vibrational wave numbers for ( E )-4-((2-hydroxy-3-methoxybenzylidene)amino) N -(pyrimidin-2-yl)benzene-sulfonamide (BS). The DFT optimized geometry supports the experimental XRD parameters. Frontier molecular orbital (FMO) energies and molecular electrostatic potential (MEP) surfaces have been executed at M06-2X/6-311 + G(d,p) level of theory. NBO analysis has been carried out at M06-2X/6-311 + G(d,p) level which not only discovered the hyper conjugative interactions and stability in title molecule but also reconfirmed the existence of N H ⋯ N hydrogen bonds between the dimer. The findings of small E HOMO –E LUMO gap shows less hardness and larger softness values which suggested the bioactiveness of the title molecule. Finally, the effect of solvent on nonlinear optical (NLO) properties has been executed using M06-2X level of theory and 6-311 + G (d,p) basis set. The solvent polarity enhanced the NLO response from 3.62 × 10 −30  esu to 4.66 × 10 −30  esu indicating the considerable NLO character hence in general may have potential applications in the development of non-linear optical materials. [ABSTRACT FROM AUTHOR]

In this work, we have synthesized new coumarin Schiff base molecule, viz., 6-(4- n -heptyloxybenzyoloxy)-2-hydroxybenzylidene)amino)-2H-chromen-2-one and characterized its structural, electronic and spectroscopic properties experimentally and theoretically. The theoretical analysis of UV–visible absorption spectra reflects a red shift in the absorption maximum in comparison to the experimental results. Most of the vibrational assignments of infrared and Raman spectra predicted using density functional theory approach match well with the experimental findings. Further, the chemical reactivity analysis confirms that solvent highly affects the reactivity of the studied compound. The large hyperpolarizability value of the compound concludes that the system exhibits significant nonlinear optical features and thus, points out their possibility in designing material with high nonlinear activity. [ABSTRACT FROM AUTHOR]

• DA-ANC single crystals belong to monoclinic crystal system with P 2 1 / n space group. • NMR & FTIR confirms the structure and UV-Vis-NIR shows transmittance in visible region. • NLO studies reveals strong two-photon absorption and self-defocusing effect. • The material exhibits optical limiting (6.47 kJ cm−2) and switching behavior. • DFT studies were performed to understand the structure-property relationships. We report the structural, thermal, linear and nonlinear optical (NLO) properties of a newly grown anthracene based chalcone single crystal, (2 E)-1-(anthracen-9-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (abbreviated as DA-ANC). The chalcone was synthesized by Claisen-Schmidt condensation reaction and the single crystals were grown by slow evaporation of solution growth technique. Single-crystal XRD, NMR (1H & 13C), FT-IR, UV-Vis-NIR spectroscopies, TG/DTA, and computational DFT studies were performed to characterize the crystals. The intermolecular interactions were described by Hirshfeld surface analysis (HSA). The third-order NLO properties of DA-ANC were studied by Z-scan technique using CW-DPSS laser at 532 nm. Open aperture Z-scan exhibits strong two-photon assisted reverse saturation absorption (RSA) with two-photon absorption (TPA) coefficient (β) 6.9 × 10−5 cmW−1. Closed aperture Z-scan reveals the negative nonlinear refraction arising due to self-defocusing effect with nonlinear refractive index (n 2) coefficient -1.31 × 10−8 cm2W−1. The optical limiting behavior based on TPA was performed and limiting-threshold was evaluated to be 6.47 kJ cm−2. The obtained one-photon and two-photon figures of merit satisfied the conditions of all-optical switching. The results show that DA-ANC can be a potential candidate for NLO applications. [Display omitted] [ABSTRACT FROM AUTHOR]

• A novel nickel complex derived from DHA was synthetized and characterized. • Structural and electronic properties are experimentally and theoretically proved. • TD-DFT/UV-VIS analysis explains obviously the presence of NLO properties. • Interaction of nickel complex with Mpro SARS-CoV-2 Key therapeutic target. This work explores the study of a synthesized nickel complex as a possible inhibitor against the main protease (Mpro) of the recent emerging coronavirus disease (COVID-19). Overall, the template reaction of 3-acetyl-2-hydroxy-6-methyl-4 H -pyran-4-one with nickel(II) chloride hexahydrate in N,N -dimethylformamide (DMF) medium leads to the formation of neutral nickel complex. This resulting complex is formulated as [Ni(DHA) 2 (DMF) 2 ] on the basis of FT-IR, UV-Vis., single-crystal X-ray diffraction analysis, magnetic susceptibility and CV measurements as well as DFT quantum chemical calculations. Its single crystal suggests was found to be surrounded by the both pairs of molecules of DHA and DMF through six oxygen atoms with octahedral coordination sphere. The obtained magnetic susceptibilities are positive and agree with its paramagnetic state. In addition to the experimental investigations, optimized geometry, spectroscopic and electronic properties were also performed using DFT calculation with B3LYP/6-31G(d,p) level of theory. The nonlinear optical (NLO) properties of this complex are again examined. Some suitable quantum descriptors (E HOMO , E LUMO , Energy gap, Global hardness), Milliken atomic charge, Electrophilic potion and Molecular Electrostatic Potential) have been elegantly described. Molecular docking results demonstrated that the docked nickel complex displayed remarkable binding energy with Mpro. Besides, important molecular properties and ADME pharmacokinetic profiles of possible Mpro inhibitors were assessed by in silico prediction. [Display omitted] [ABSTRACT FROM AUTHOR]

Abstract: A suitable single crystal of (E)-2-Acetyl-4-(4-nitrophenyldiazenyl) phenol, formulated as C14H11N3O4, (I), reveals that the structure is adopted to its E configuration and molecules are linked by CO hydrogen bonds. The title compound which has been characterized by IR, UV and single crystal X-ray diffraction analysis at 150K crystallizes in the monoclinic space group C 2/c with a =12.8640(8)Å, b =7.3264(3)Å, c =26.9330(17)Å, α =90°, β =93.052(5)°, γ =90°, Z =7. The molecular structure and geometry have also been optimized using B3LYP density functional theory method employing the 6-31G (d,p) basis set. To acquire lowest- energy molecular conformation of the title molecule, the selected torsion angle is varied every 10° and molecular energy profile is calculated from −180° to +180°. Furthermore, the molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis, nonlinear optical properties (NLO) and thermodynamic properties for the title molecule are also described from the computational process. [ABSTRACT FROM AUTHOR]

Abstract: Reactions of {[PPh4][WS4M]} n (1: M=Ag; 2: M=Cu) with equimolar 1,2-bis(diphenylphosphino)ethane (dppe) in CH2Cl2 produced two tetranuclear anionic clusters [PPh4]2[(WS4)M(μ-dppe)2M(WS4)]·2CH2Cl2 (3: M=Ag; 4: M=Cu). Both clusters were characterized by elemental analysis, IR, UV–vis, 1H NMR and single-crystal X-ray analysis. The centrosymmetric structure of the cluster dianion of 3 or 4 consists of two [WS4M] cluster fragments linked by a pair of dppe ligands. The third-order nonlinear optical (NLO) properties of 3 and 4 in solution were investigated by femtosecond degenerate four-wave mixing (DFWM) technique with a 80-fs pulsed laser at 800nm. Both compounds exhibited strong NLO performances with χ (3) =3.30×10−14 esu (3) or 2.89×10−14 esu (4), and γ =1.064×10−31 esu (3) or 1.059×10−31 esu (4). [Copyright &y& Elsevier]

Abstract: Reaction of (NH4)2[WOS3] with 2 equiv. of CuI in 4-tert-butylpyridine (4- t BuPy) and methanol afforded a hexanuclear neutral cluster [WOS3Cu2(4- t BuPy)2]2. This compound was characterized by elementary analysis, IR, UV–vis, 1H NMR, thermogravimetric analysis, and its crystal structure was determined by X-ray single crystal diffraction. The compound contains a hexagonal prismatic cage structure in which two butterfly-shaped [WOS3Cu2(4- t BuPy)2] cluster fragments are interlinked through four CuThe nonlinear optical properties were studied with a 30ps pulsed laser at 532nm. The compound exhibited strong nonlinear absorption effect with α 2 =2.5×10−10 mW−1, χ (3) =8.5×10−14 esu, and γ =4.8×10−30 esu. [Copyright &y& Elsevier]

Abstract: A new ligand N-(3-fluorophenyl)naphthaldimine (C17H12NOF) has been synthesized. The physical properties and structure of this ligand have been characterized by X-ray diffraction analysis, elemental analysis, FT-IR, 1H-NMR and UV–visible spectroscopies. It is found that the title compound has solvatochromic behavior in the UV and visible regions, implying non-zero microscopic first hyperpolarizability. The electric dipole moment (μ) and the first hyperpolarizability (β) values of the investigated molecule have been computed using ab initio quantum mechanical calculations (finite field second-order Møller Plesset perturbation theory). The calculation results also reveal that the synthesized molecule might have microscopic nonlinear optical (NLO) behavior with non-zero values. [Copyright &y& Elsevier]

Abstract: A new free-radical photonpolymerization initiator Tris-[4-(2-pyridin-4-yl-vinyl)-phenyl]-amine (TPPA) has been synthesized and characterized by 1H NMR spectra,13C NMR spectra and elemental analyses. X-ray diffraction analyses reveal that TPPA belongs to monoclinic system, P21/n space group with a=15.851 (3), b=9.7932 (18), c=20.084 (6) Å, α=90, β=107.241 (12), γ=90°, V=2977.6 (12) Å3, Z=4, T=293 (2) K, Dc=1.237 gcm-3, R1=0.0569, wR=0.1245. The calculated two-photon absorption cross-section is 33.6×10-50 cm4s photon-1. The experimental results confirm that TPPA is a good two-photon absorbing chromophore and operative two-photon photopolymerization initiator. When pumped with 820nm laser irradiation, TPPA shows strong two-photon induced fluorescence. A microstructure has been fabricated under irradiation using a 200fs, 76MHz Ti: sapphire femtosecond laser at 820nm. The possible photopolymerization mechanism is discussed. [Copyright &y& Elsevier]

A series of potential nonlinear optical (NLO) compounds, (–OH) and (–Cl) substituted derivatives of salicylaldimine-based ligands 1–6 (Fig. 2), was designed and synthesized. Compounds 1 and 2 were characterized by X-ray diffraction analysis, elemental analysis, IR, 1H-NMR, 13C-NMR and UV–Visible spectroscopies. The electric dipole moments (μ) and the first hyperpolarizabilities (β) of the compounds 1–6 were calculated using ab-initio quantum calculations (finite field Møller Plesset perturbation theory). The calculation results reveal that the substituent positions play a significant role in NLO properties of these compounds. [Copyright &y& Elsevier]

Based on acid–base interactions, a novel nonlinear hybrid molecular crystal has been prepared, the result of the complexation between orthoarsenic acid and tris-(hydroxymethyl)-aminomethane, NH2C(CH2OH)3. Vibrational spectra and X-ray single crystal study show that hydrogen bonds, of both the O–H⋯O and N–H⋯O types, create very stable networks which stabilise the crystal. A monoclinic structure, with the space group P2(1), was determined. The lattice parameters are: a=8.216(2) A˚, b=6.129(2) A˚, c=9.818(2) A˚ and β=104.95(3)°. The crystal is built up of arsenate chains running parallel to the [010] crystallographic axis. The organic cations are hydrogen bonded to each other and to the arsenate anions, playing a double role, both as a proton donor and as a proton acceptor. The lengths of the hydrogen bonds involved were well characterised. The second harmonic generation activity was estimated using the Kurtz and Perry powder technique as the promising value: deff=0.4×deff(KDP). [Copyright &y& Elsevier]

• D-π-A conjugated organic dyes were synthesized towards optical limiting applications • The compounds show enhanced charge transfer property in the excited state. • Nonlinear optical absorption studies exhibit a genuine two-photon absorption process. • The compounds show a higher TPA coefficient and a lower onset optical limiting threshold. D-π-A conjugated organic dyes made of different donor/acceptor moieties namely Hexylcarbazole (HC), 4,7- Dithiophene-2-yl) benzo[c][1,2,5]thiadiazole (DTBT) and Poly-4-(5-(9-Hexyl-9H-carbazol-2-yl)thiophen-2-yl)benzo[c][1,2,5]thiadiazole (PCTB) were prepared by coupling reactions. FTIR, NMR, and mass spectrometry were used to determine the molecular structure of synthesized compounds. Both HC and DTBT show a wide optical transmittance window (400-600 nm) with absorption maxima in the UV region. However, PCTB shows an altered band structure with a broad absorption in the visible domain (448 nm). Density functional theory (DFT) calculations expose that the bandgap between HOMO and LUMO decreases as the conjugation extends, and redshift occurs in UV-Vis absorption spectra. The emission spectrum of PCBT shows strong emission maxima at 541 nm with the corresponding large Stokes shift 3837 cm−1 due to its enhanced charge transfer property in the excited state. Nonlinear optical absorption was studied by open-aperture Z-scan technique using Nd:YAG laser (532 nm, 10 Hz, 9 ns). Here HC, DTBT exhibit a genuine two-photon absorption (TPA) process while PCTB possesses sequential TPA involving excited-state absorption. All dyes exhibit energy-absorbing optical limiting behaviour ascribed due to the two-photon absorption process. Among the investigated dyes, PCTB polymer shows a higher TPA coefficient (1.22 × 10−10 m/W) and a lower onset optical limiting threshold (1.06 × 1012 W/m2). Thus, the tunability of band structure and nonlinearity with a change in the molecular arrangement was successfully demonstrated in thiophene-benzothiadiazole-based organic dyes. [Display omitted] [ABSTRACT FROM AUTHOR]

A new ligand 1-(2-(3-chloropyridine)azo)-2-acenaphthequinol (3-CPAAL) and its corresponding transition metal complexes Co(3-CPAAL-H) 2 ·3-CPAAL·0.5CH 3 OH·0.5CH 2 Cl 2 (1), Zn(3-CPAAL-H) 2 ·3-CPAAL·0.5CH 3 OH·0.5CH 2 Cl 2 (2), Cu(3-CPAAL) 2 NO 3 ·2CH 3 OH (3) were designed and synthesized. The complexes 1 , 2 and 3 were structurally characterized by means of IR, UV–Vis spectra and X-ray single crystal diffraction. The X-ray crystal structures of 1 and 2 exhibit that the central ion (M = Co or Zn) have a pseudo-octahedral coordination environment by two oxygen atoms from acenaphthequinol units and four nitrogen atoms of azo and pyridine units. However, the structure of the complex 3 cationic reveals a seesaw coordination geometry and the copper is four-coordinate bonding to two nitrogen atoms come from azo units and two nitrogen atoms from the chloropyridine rings. The third-order nonlinear optical (NLO) properties of both ligand and complexes 1 , 2 and 3 were determined by Z-scan technique with 42 fs laser pulses at 2 kHz repetition rate. Image 1 • A new acenaphthequinol-type ligand and three complexes were synthesized. • The third-order nonlinear optical properties of the complexes were studied. • The coordination behavior of 3-CPAAL is different from the PAAL ligand. [ABSTRACT FROM AUTHOR]

A new organic,1-methylpiperazine-1,4-diium bis(hydrogen oxalate) (compound 1) has been synthesized at room temperature. This compound was subject to various characterization studies such as elemental analysis, powder X-ray diffraction, FTIR, UV–Vis and NMR spectroscopy. The structure of the crystal was confirmed by powder X-ray diffraction analysis. The 13C CP-MASNMR spectrum confirms the results predicted by X-ray diffraction. The Hirshfeld surface analysis and fingerprint plot of the compound has been presented to explore the nature of non-covalent interactions and their relative contributions in building the solid-state architecture. Furthermore, the density functional theory (DFT) methods were used to explore the optical and nonlinear optical (NLO) properties of compound 1. The calculated isotropic (α iso) and anisotropic (α aniso) linear polarizabilities are found to be28.42 × 10−24 esu and 4.81 × 10−24 esu, respectively. While the average third-order NLO polarizability <γ>of compound 1 is found to be 40.64 × 10−36 esu at M06/6-31 + G∗ level of theory. A comparison of <γ> amplitude of the studied compound with a prototype NLO molecule of para -Nitroaniline (7.41 × 10−36 esu) showed that <γ> amplitude of compound 1 is ∼5 times larger as compared to that of p -NA. Moreover, the frontier molecular orbitals, molecular electrostatic potential maps are drawn to get several structure-property insights for compound 1. Image 1 • The title compound was synthesized at room temperature. • The compound was characterized by powder X-ray diffraction, IR, NMR and UV–visible. • The non-covalent contacts were analyzed by Hirshfeld surface. • The density functional theory (DFT) methods were used to explore the optical and nonlinear optical properties. [ABSTRACT FROM AUTHOR]

Although the optical properties and applicability of chalcones as potential nonlinear optical(NLO) materials is well known, hybrids having both chalcone and sulfonamide portions are relatively scarce. In this sense, we are seeking to show if combining both into a double functionalized compound will still have similar or better NLO responses. For this, we have synthetized three sulfonamide-chalcone analogues by changing the substituent bonded to the sulfonamide ring (I = ethoxy; II = Cl and III = Br). These compounds were characterized by spectroscopic methods (NMR, IR and HRMS) and thermal methods (HSM and DSC/TGA). Their crystal structures were determined by Single Crystal X-ray Diffraction (SCXRD) and their molecular structures were compared. Crystallographic results showed that one compound crystallizes in a triclinic system whereas the others crystallize in a monoclinic crystal system. Moreover, their crystal packing is dominated by C–H ⋯ O interactions. In addition to this study and to first characterize these compounds, linear and nonlinear optical (NLO) properties were performed on all three compounds dissolved in dimethyl sulfoxide. One-photon and two-photon absorption (2PA) spectra and incoherent second harmonic generation were obtained by employing different spectroscopic techniques. The interesting results observed in the linear and NLO measurements showed that different groups bounded to the same main backbone did not significantly modify their optical properties, although they strongly affect their crystal structures. σ2PA spectra reveal that the first excited state is allowed by both 1PA and 2PA, which indicates asymmetry in the charge distribution along the π-conjugated molecule structure. NLO properties of compounds I-III agree with other chalcones previously studied, which indicates that adding the benzenesulfonyl group does not influence these properties. Considering the similar experimental values for different substituents, the results further motivate investigation on substituent-based optical properties for other sulfonamide-chalcone hybrids. • A set of three new sulfonamide chalcones was synthesized. • Their chemical structures were analyzed from SCXRD and were found to be different from each other. • NLO properties of the synthesized compounds were not affected by the structural differences. Synopsis: A set of new sulfonamide chalcones hybrids is presented. Their structural and optical properties are investigated. [ABSTRACT FROM AUTHOR]