NLO Characteristics Research Articles

Facile synthesis, spectroscopic, electronic and non-linear optical properties of 1,2–4 triazole-based derivatives: An experimental and DFT approach

In current study, a novel series of 1,2,4-triazole based compounds (7a-7d) was synthesized and their structure confirmation was accomplished through different spectroscopic (UV–Visible, FTIR, NMR and HRMS), elemental analysis and physio-chemical methods. Besides, the electronic properties were investigated through the DFT/TD-DFT approaches at M06/6–311G(d,p) functional. All the synthesized compounds showed simulated band gap in the range of 4.931–5.489 eV with absorption spectrain the range of 295–302 nm calculated experimentally. A significant charge transfer was observed with in molecules as supported by TDM and FMOs investigations. Compound 7a showed good NLO characteristics (βtot =1.338 × 10−29 and <γ>= 7.547 × 10−53esu) among all the synthesized compounds owing to the lowest value of HOMO–LUMO band gap (4.931 eV). Hence it can be utilized as reasonable optoelectronic material for NLO devices.

Theoretical study on the enhanced nonlinear optical responses of sulflowers and selenosulflowers

To develop highly efficient NLO materials for optoelectronic applications, theoretically, superhalogen-doped sulflower and selenosulflower were studied. The DFT/B3LYP-D3/6–311++G(2d,2p) basis set is used to complete the inquiry. The NLO properties of these complexes were assessed using, vertical ionization energy, and Electron Density Difference Map (EDDM) methods. The EDDM results reveal the electron transfer from sulflower to superhalogens leads to a donor–acceptor mechanism, which enhances hyperpolarizability. Superhalogen-doped sulflowers exhibit more prominent NLO properties than the undoped ligands, including static and dynamic NLO characteristics. This enhancement is due to the distortion of centrosymmetry and charge transfer between the sulflower and the doped superhalogen.

Spectroscopic elucidation, quantum chemical computations (FMO, HOMO–LUMO, MEP, NLO), and biological activity on some novel heterocyclic compounds using 3-substituted-6,8-dimethylchromones

The chemical transformations of substituted chromones 1a–c were examined toward some nucleophiles namely dimedone (R1), 4-hydroxycoumarin (R2) and 4-hydroxy-1-methylquinolin-2(1H)-one (R3). DFT computation at the B3LYP/6-311 G(d,p) level of theory was used to perform the theoretical computations for the produced compounds. HOMO and LUMO analyses were performed to determine the electronic charge distribution and reactivity of the molecules. Molecular electrostatic potential (MEP) surface analysis was utilized to predict the molecule’s reactive sites. Moreover, the studied compounds showed NLO characteristics, where they have first order hyperpolarizability greater than urea. In addition, the GIAO method was used to estimate the 1H-NMR and 13C-NMR chemical shifts; and the findings were compared with experimental values. Testing the generated compounds for antibacterial and anticancer activities revealed varied degrees of inhibitory effect. According to the Lipinski, Veber, and Egen rules, these compounds exhibit physicochemical properties.

An insight into the nonlinear optical properties of dihydroxyphenyl chalcone derivative: Combined assessment by DFT, solvatochromism and z-scan technique

The current research reports the nonlinear optical features of a chalcone derivative, (E)-1-(2,4-Dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2-propen-1-one which are examined through theoretical and experimental approaches. The spectra from the NMR, FT-IR, FT-Raman, and UV–Vis were retrieved and studied. Density functional theory computations were executed to confirm the experimental findings. Ground-state and excited-state dipole moments were assessed by solvatochromism. Also, the nonlinear optical characteristics were examined using two-level solvatochromic model and theoretically by hybrid functionals - B3LYP and CAM-B3LYP. By employing the z-scan technique, the third-order NLO characteristics as well as the limiting threshold of the chalcone in polar and nonpolar solvent media were studied. The z-scan results demonstrate the chalcone as a desirable candidate for designing optoelectronic and photonic devices.

Exploration of key electronic properties and optical nonlinearity of diamine based Schiff bases: Spectroscopic characterization and DFT study

The study focuses on the synthesis and theoretical investigation of a series of newly synthesized diamine-based Schiff bases. Structural confirmation of the synthesized Schiff bases was achieved through various spectroscopic techniques. DFT calculations, utilizing the M06/6311G (d, p) functional, were conducted to assess NLO characteristics. The broader absorption spectrum (444.0 nm) and a smaller bandgap (4.4 eV) were observed for compound:1E,1′E)-N,N'-(1,4-phenylene)bis(1-(4-nitrophenyl)methanimine compared to the other synthesized compounds. The NBOs results provided insight into the hyperconjugative phenomenon that contributes to the stability of entitled compounds. Among all the examined compounds, 1E,1′E)-N,N'-(1,4-phenylene)bis(1-(4-nitrophenyl)methanimine exhibited the highest value (3.7 × 10−29esu) for first hyperpolarizability (βtot). Moreover, the calculated first hyperpolarizability for the newly synthesized diamine-based compounds is greater than standard para-nitroaniline. Above findings ascertained the potential of synthesized compounds for advanced applications in high-tech NLO technologies.

Enhanced optical third-harmonic generation in phase-engineered nanostructured Zn1−x Cd x S thin films for optoelectronic device applications

A polycrystalline nanostructured thin film of zinc cadmium sulfide was meticulously fabricated on a glass substrate using the thermal evaporation method physical vapor deposition within a vacuum chamber. Different doping concentrations were introduced by varying the cadmium (Cd) content, resulting in Zn1-x Cd x S films with Cd concentrations ranging from x = 0.00–0.20 wt %. The impact of Cd doping on the third-order nonlinear optical (TONLO) properties of these films was thoroughly studied using the Z-scan method, employing a diode-pumped solid-state continuous-wave laser. To gain insight into the structural characteristics, the Zn1-x Cd x S thin films underwent analysis through x-ray diffraction. Optical studies confirmed the tunability of the optical band gap (Eg) in the Zn1-x Cd x S films, ranging from 3.88 eV for undoped ZnS to 2.80 eV for the film fabricated with 20 wt. % of Cd-content. This significant reduction in ‘Eg’ renders the films highly suitable for use as absorbing layers in applications such as solar cells and optoelectronics. Surface morphology analysis, performed via field emission scanning electron microscopy, revealed noticeable alterations with increased Cd doping. Significantly, the doped films exhibited a substantial redshift in the band edge and an increase in transmittance within the visible and near-infrared regions. The investigation of TONLO properties, including the nonlinear absorption coefficient (β), nonlinear refractive index (n 2) and susceptibility χ(3), yielded values ranging from 3.15 × 10−3 to 8.16 × 10−3 (cm W−1), 1.65 × 10−8 to 7.45 x 10–8 (cm2 W−1), and 3.12 × 10−5 to 7.86 × 10−5 (esu), respectively. These results indicate the presence of self-defocusing nonlinearity in the films. Overall, the outcomes underscore the potential of Cd-doped ZnS nanostructures in modifying surface morphology and enhancing NLO characteristics. Zn1-x Cd x S thin films exhibit promise for applications in nonlinear optical devices, as evidenced by these encouraging findings.

Nano-second life time decay and Z-scan measurement: A tool to investigate the relevance of excited state dynamics with non-linear optical parameters in cis substituted Wells-Dawson POM-Porphyrin hybrids

Materials possessing non-linear optical NLO responses have gained considerable attention in the field of photonics because they have the potential to produce new frequencies when they interact with intense light by means of non-linear interactions. Synthesizing NLO materials based on porphyrin covalently bonded with polyoxometalates (POMs) is complicated and rigorous, requiring special techniques in order to get pure compounds with a higher yield. Here, we study the third-order NLO parameters along with the fluorescence lifetime decay values in a nanosecond(ns) time span for WDPOMCis2PyP and WDPOMCis2PhP (bearing the Wells-Dawson POM at the cis position) and their porphyrin precursors Cis2PyPTris and Cis2PhPTris, respectively. A comparison of third-order NLO characteristics with fluorescence lifetime decay data indicates that an increase in NLO properties has been observed with shorter lifetime decay values and vice versa. From the results, it is clear that WDPOMCis2PhP showed better third-order NLO (χ3 = 2.60 × 10−10 esu and β = 8.26 × 10−11 cm/W) than WDPOMCis2PyP (χ3 = 2.25 × 10−10 esu and β = 5.60 × 10−11 cm/W), which is supported by lifetime decay values. The lifetime decay value for WDPOMCis2PhP (τ1 = 2.77 ns) is shorter than WDPOMCis2PyP (τ1 = 6.02 ns). In addition to the factors mentioned based on substituent impact and molecular geometry, the WDPOMCis2PyP has a larger dipole moment than other POM-based porphyrin hybrids, which accounts for the improved third-order NLO response. Minor energy variance among singlet, triplet excited states, and charge-separated states favors quicker intersystem crossing of the WDPOMCis2PyP and WDPOMCis2PhP, which boosts NLO responses, and this actually makes WDPOMCis2PyP and WDPOMCis2PhP better than their corresponding POMs free porphyrins Cis2PyPTris and Cis2PhPTris, leading to their uses in optical devices.

Density functional theory study of Ni-modified B12N12 nanocages as promising nonlinear optical materials

In this research, the electronic features of perfect B12N12 nanocages and a group of its Ni-modified derivatives, including doped NiB11N12 and B12N11Ni, decorated, and encapsulated NiB12N12, have been investigated via the DFT approach. It has been demonstrated that the Ni-modification of B12N12 causes a remarkable alteration in its electronic properties, especially NLO features. There are meaningful correlations between NLO characteristics and dipole moment and energy gap of studied species. Interaction with small alien molecules dramatically affects the electrostatic characteristic and NLO properties of the nanocages. Depending on the presence of different interacting molecules/ solvents, the second-order hyperpolarizability of the complex may become higher or lower than the non-interacting nanostructures.

Zinc-curcumin complexes: Design, synthesis, geometry optimization, and optical nonlinearity applications

This may be the first research to our knowledge that details the NLO characteristics of two zinc complexes with curcumin acting as a base ligand in solution form (viz. Zinc acetate-Curcumin (ZnAcCur) and Zinc acetate-Thiolene-Curcumin (ZnThCur)). The structural features of both complexes have been derived from various characterization techniques like UV–Vis, FT-IR, 1H NMR, 13C NMR, Elemental analysis and Mass spectrometry. The nature of ligand-to-metal interaction was validated by 1H NMR spectral studies along with DFT calculations. The result shows that the molecular system ZnAcCur is more stable with a HOMO-LUMO energy gap of 3.334 eV. The addition of an extra moiety in the form of thiolene decreased the stability and in turn the NLO properties. The computational study was extended to calculate various DFT-based descriptors. Nonlinear optical transmission was measured by a Z-scan technique with the implementation of nanosecond laser pulses at 532 nm, showed that both complexes can be prominently applied for optical limiting (OL) properties.

Structural elucidation, solvent (polar and non-polar) effect on electronic characterization, non-covalent charge interaction nature, topology and pharmacological studies on NLO active l-argininium methanesufonate

Reaction of l-arginine (l-Arg) with methanesulfonic acid (l-ArgH) (CH3SO3) in aqueous solution was investigated. The method of synthesis of (l-ArgH)(CH3SO3) was solvothermal. The precursors l-arginine and methanesulfonic acid was dissolved in aqueous solution. The solution was allowed to slowly evaporate, leading to the formation of non-centrosymmetric crystals of (l-ArgH)(CH3SO3). The crystal structure was determined using X-ray diffraction analysis. Using Hirshfeld surfaces and 2D-fingerprint plots, the interactions between the crystal structures were studied. The structure is optimized using density functional theory (DFT) at the B3LYP/ 6–31 + G* level in gas phase which in turn compared with the empirically determined molecular structure in the solid state. Vibrational spectrum analyses were also used to characterise the (l-ArgH)(CH3SO3) salt. To ascertain the energy gap, the HOMO-LUMO behaviour in several solvents (polar and non-polar) has been performed. The HOMO-LUMO energies from various liquids (polar and non-polar) indicate that the molecules are interacting via charge transfer. The interaction of the lone pair, bonding, and anti-bonding molecular orbitals has been evaluated by NBO. Topology investigations also shed light on the molecule's molecular structure and reactivity. The molecular electrostatic potential illustrates the potential for electrophilic and nucleophilic sites in a molecule for different solvents. A few polar and non-polar solvents were computed for NLO characteristics such the dipole moment, total polarizability, and first order hyper polarizability in addition to the gas phase. The SHG efficiency of (l-ArgH)(CH3SO3) salt relative to KDP was found to be 0.9. SwissADME is performed to get the drug likeness of the grown (l-ArgH)(CH3SO3).

Enhanced super capacitor applications of lithium doped zinc oxide nanoparticles with theoretical approach

In this paper, lithium-doped zinc oxide nanoparticles are successfully fabricated through the simple co-precipitation method. An analysis of the prepared Li doped ZnO nanoparticles were carried out by XRD, FESEM, HRTEM, and cyclic voltametry techniques. The XRD spectrum of bare ZnO and Li doped ZnO nanoparticles illustrates the formation of a hexagonal Wurtzite structure and the crystallite sizes are 20 and 18nm. The morphology of lithium-doped zinc oxide nanoparticles has been characterized by FESEM and HRTEM, indicating their spherical shape. The EDAX spectrum indicates the elementary composition, namely Zn and O. When the CV analysis of the lithium-doped zinc oxide nanoparticles is performed at a scan level of 2 mVs−1, the specific capacitance value of the prepared nanoparticles reaches 401 F/g. It is clear from the prepared sample reveals that supercapacitor behavior. The theoretical estimation was carried out by DFT with B3LYP/LANL2DZ technique. Bond lengths and bond angles were calculated and also verified by the same level of theory. The title compound's NLO characteristics were assessed using first-order hyperpolarizability calculation. The energy difference between Homo and Lumo demonstrates that charge moves throughout the molecule. The calculated atomic charges were confirmed by Mulliken method.

Computational studies on optoelectronic and nonlinear optical properties of para-substituted nitrobenzofurazan compound

The activated chlorine atom on 4-chloro-7-nitrobenzofurazan (NBD-chloride, NBD-Cl) by piperidine, secondary amine, yields a product of the nucleophilic aromatic substitution (SNAr) in acetonitrile (thereafter named, NBD-Pip). The NBD-Pip was analyzed by stationary photoluminescence (cw-PL) and its time-resolved version (TR-PL) spectroscopy techniques. The Cw-PL spectrum shows the most intense peaks in the range of 700–750 nm. The decay time has been determined from a mono-exponential fit of the experimental data, and it is about 0.75 ns and decreases down to 0.62 ns at room temperature, with increasing the wavelength emission λEm. The interaction of NBD with piperidine was surveyed at the B3LYP/6–31 g+ (d,p) level of DFT, in acetonitrile. From the optimized geometry, the reduced density gradient (RDG), the quantum theory atom in molecule (QTAIM) and the electron localized function (ELF) analyses have been calculated and discussed. To quantify the intramolecular interactions within the investigated compound, Hirshfeld surface analysis was carried out. The NLO characteristics of the NBD-Pip molecule have also been examined. It has been showed that first and second hyperpolarizability (β and γ) are associated with the ICT.

The Electronic Properties of Cadmium Naphthalene Diimide Coordination Complex.

The computational simulations for electronic properties of cadmium (Cd) coordinated L-alanine NDI ligand (H2-l-ala NDI) based complex are the focus of this research. For the first time, the Cd-NDI complex (monomer) has been produced using water as the solvent; this is a new approach to synthesizing the Cd-NDI complex that has not been reported yet. Along with crystallography and Hirsch field analysis, CAM-B3LYP/LANL2DZ and B3LYP/LANL2MB basis sets were used, and in-depth characterisation of the Cd-NDI complex by following DFT and TD-DFT hypothetical simulations. Hyperpolarizabilities, frontier molecular orbitals (FMOs), the density of states (DOS), dipole moment (µ), electron density distribution map (EDDM), transition density matrix (TDM), molecular electrostatic potential (MEP), electron-hole analysis (EHA), and electrical conductivity (σ) have all been studied regarding the Cd-NDI complex. The vibrational frequencies and types of interaction are studied using infrared (IR) and non-covalent interaction (NCI) analysis with iso-surface. In comparison to the Cd-NDI complex with 2.61, 2.42 eV Eg (using CAM-B3LYP/LANL2DZ and B3LYP/LANL2MB basis sets, respectively) and 376 nm λmax, (in case of B3LYP/LANL2MB λmax is higher), H2-l-ala NDI have 3.387 eV Eg and 375 nm λmax, metal-ligand coordination in complex dramatically altered charge transfer properties, such as narrowing band gap (Eg). Based on the electronic properties analysis of Cd-NDI complex, it is predicted that the Cd-NDI complex will have a spectacular (nonlinear optical) NLO response. The Cd-NDI complex is discovered to be advantageous for the creation of future nanoscale devices due to the harmony between the Cd metal and H2-l-ala NDI, in addition to their influences on NLO characteristics.

Electrochemical, third order nonlinear optical and antibacterial properties of chitosan, a cationic polymer loaded CuS:Co nanoparticles

Pure and 5, 10 and 15 wt % Co-doped CuS (CuS:Co) nanoparticles were prepared by precipitation method. Diffraction peaks related to hexagonal structure was observed. Decreased crystallite size was realized as Co content increases. The inclusion of Co in the doped samples was confirmed by EDS spectra. Increased rate of radiative recombination increased the PL intensities of the doped samples. Co doping improved electrochemical, third order NLO, magnetic, and antimicrobial characteristics. The 10 wt percent co-doped CuS sample, which has superior electrochemical, magnetic, NLO, and antibacterial capabilities, was produced utilising cationic polysaccharide chitosan in a green manner. Chitosan untreated and loaded 10 wt% Co-doped CuS NPs have crystallite sizes of 61 and 55 nm, respectively. The interaction of CuS:Co NPs with chitosan biopolymer leads in improved electrochemical behaviour for the chitosan-loaded sample. The effective attraction between chitosan amino groups and the bacterial cell membrane results in enhanced antibacterial property for the chitosan loaded sample.

Experimental and theoretical studies of linear and non-linear optical properties of novel fused-triazine derivatives for advanced technological applications

Controlling photophysical properties is critical for the continued development of electroluminescent devices and luminescent materials. The preparation and study of novel molecules suitable as luminescent for the development of optoelectrical devices have recently received a lot of attention. Even though the as-triazine unit is a good building block for organic active substances, it is rarely used in this context. We created here novel bis-triazine derivative dyes in the far UV–Vis range by alkylation of triazine-thione derivatives with appropriate dibromo compounds. At the B3LYP/6-311**G(d,p) basis set, their optimal molecular structures were obtained. DFT technique confirmed that the new triazine derivatives are in noncoplanar with one of the two phenyl rings and the triazine plane rotating out by 102.09. Also, depending on the energy gap difference between HOMO and LUMO, some important parameters including chemical potential (π), electronegativity (χ), and chemical hardness (η) were calculated. The compounds may be readily polarized and have significant NLO characteristics, as seen by the tiny HOMO–LUMO energy gap. The calculated values for the polarizability (α) of the two new triazine derivatives have the range 6.09–10.75 × 10–24 (esu). The emission peaks seemed to move to the long-wavelength (redshift), with a rise in the fluorescence band, suggesting that the singlet excited state is more polar than the ground state. The influence of solvent polarity and the intermolecular charge transfer (ICT) processes are reflected in the photophysical properties of new fused triazine derivatives. These properties such as extinction coefficient, absorption and emission cross-sections, fluorescence quantum yield, fluorescence lifetime, oscillator strength, the dipole moment, radiative decay rate constant, the energy yield of fluorescence, and the attenuation length were assessed and discussed.

Nonlinear optical properties of pyrene-based chalcone: (E)-1-(4′-bromo-[1,1′-biphenyl]-4-yl)-3-(pyren-1-yl)prop-2-en-1-one, a structure-activity study

The presence of C-H…O and π … π stacking, which form a head to tail and face to face arrangement chain along the b-axis, was shown by single crystal analysis. The small dihedral angle between the pyrene and bromo-biphenyl rings increases the overall molecule's conjugation, and the low dihedral angles between the enone group (acceptor) and both pyrene and bromo-biphenyl moieties (donors) show the molecule's high ICT characteristic. Theoretical studies were conducted utilising density functional theory (DFT) at the B3LYP,6-311++G (d,p) basis set. ICT transfer from pyrene and bromo biphenyl moieties to carboxyl group was observed using HOMO-LUMO diagrams and Hirshfeld surfaces analysis, generating a D-π-A-π-D type push-pull system. Z-scan open and closed aperture plots were used to obtain nonlinear optical characteristics of BBPP. The self-defocusing reaction is visible in the Z-scan results, which indicate a negative nonlinear refractive index. The optical limiting behavior of the crystal is also promising. The titled crystal is a promising material for NLO devices based on the NLO characteristics of BBPP.

Synthesis, experimental and computational characterizations of 8,9-dimethoxybenzo[b]naphtho[2,3-d] thiophene (DBNT) crystals for electro-mechano utilities

Single crystals of organic non-linear optical material, 8,9-Dimethoxybenzo[b]naphtho[2,3-d] thiophene (DBNT) are need to grow as the titled crystals have thiophene, since thiophenes are having potential bio activity and industrial uses. The entitled specimen is well-grown by solution growth method and reported for the first time for computational and experimental study. Characterization of the crystals is made using single crystal X-ray diffraction and compared for the elucidation of structure of DBNT for bond parameters. The titled compound is having the chemical formula C18H14O2S. From the structure, the planar rings are properly identified. The crystal system of DBNT is monoclinic in nature and the space group is P21/n. The lattice constants are 13.0063 Å, 5.9632 Å and 18.3802 Å and β is 104.020° which is determined by XRD analysis. The non-linear optical - NLO characteristics of this material is analyzed and found to be utilized for opto-electronic gadgets and filters because of its nonlinearities and in experimental frequency doubling circuits. The composition of elements present in the grown specimen of DBNT crystal was theoretically and experimentally analyzed. The morphological effect of DBNT is analyzed and reported for the surfaces of crystal with magnifications and the dielectric behavior is studied properly for all polarizations and reported for entitled crystalline DBNT material, in mechano use by preloading data as coated DBNT. The dielectric and crystalline nature of the specimen is by electrical correlation and the thin film influx refers the proper grown confirmation of the DBNT and encompasses the filter usage exclusively of opto-electronic way.

Vibrational Spectroscopy, Quantum Computational and Molecular Docking Studies on 2-[(1H-Benzimidazol-1-yl)-methyl]benzoic Acid

Experimental and theoretical investigations on the optimized geometrical structure, electronic and vibrational features of 2-[(1H-benzimidazol-1-yl)-methyl]benzoic acid are provided using the B3LYP/6-311++G(d,p) basis set. The Vibrational Energy Distribution Analysis (VEDA) program was used to perform the vibrational assignments and calculate the Potential Energy Distribution (PED). The acquired FT-IR and FT Raman data were used to complete the vibrational assignment and characterization of the compound fundamental modes. Theoretical and actual NMR chemical shifts were found to be quite similar. The UV-vis spectrum of 21HBMBA, as well as effects of solvents, have been investigated. The calculated HOMO and LUMO energies reveal that charge transfer happens within the molecule and MEP surface to be a chemically reactive area appropriate for drug action. Furthermore, a thorough examination of Non-Bonding Orbitals, excitation energies, AIM charges, Fukui functions and the Electron Localization Function (ELF) is carried out. The research is also expanded to compute first-order hyperpolarizability and forecast NLO characteristics. The details of the docking studies aided in the prediction of protein binding.

Synthesis, structure investigation, DFT analysis, optical, and photoelectrical properties of 9-bromo-3-hydroxychromeno[4,3-b]pyrazolo[4,3-e]pyridin-5(1H)-one (BHCPP)

Chemical transformation of 6-bromochromone-3-carbonitrile (1) with cyanoacetohydrazide in boiling acetic acid yielded the novel 9-bromo-3 hydroxychromeno[4,3-b]pyrazolo[4,3-e]pyridin-5(1H)-one (2, BHCPP). At the B3LYP/6–311++G (d, p) level, Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) were utilized to investigate optimal geometry, natural bond orbital (NBO) analyses, FT-IR spectroscopic data, frontier molecular orbitals (FMOs), perpendicular electronic transition states, and NLO characteristics. The calculated total energy and thermodynamic characteristics at the same level of calculations confirmed the higher stability of the suggested structure (BHCPP) as compared with other predictable products (C, D and 3). DFT computed results and the associated experimental data were found to be in good agreement. The alpha pyrone derivative (BHCPP) was discovered to be the most stable structure in both the gaseous and solution states using PCM. The calculated total energies of all expected products are increase in solution, indicating solvent stabilizes all predicted products. Based on the experimental and theoretical results, the synthetic pathway for the formation of compound 3 was excluded, while compounds C and D considered as intermediates throughout the preparation of the more stable product 2 (BHCPP). The global reactivity descriptors were calculated using the energy of FMOs, indicating the molecule is chemically hard with increased kinetic stability and electron donating capabilities. The antimicrobial investigation was examined for the prepared compound (BHCPP).

Computational investigation of bioactive 2,3-diaryl quinolines using DFT method: FT- IR, NMR spectra, NBO, NLO, HOMO-LUMO transitions, and quantum-chemical properties

Quinoline derivatives are widely utilized in a variety of applications, including medicine and materials. In this work our previously developed bioactive fluorine-containing 2,3-diarylquinolines (1a, 1b and 1c) were investigated theoretically and compared with the experimental data. DFT was used to investigate the optimized geometry and geometric parameters using the B3LYP/6–311++G (d,p) basis set. DFT studies demonstrated a high degree of concordance of the predicted 1H, 13C NMR, and FT-IR spectroscopic data with the experimental results. The DFT technique was used to explore HOMO-LUMO energies, global reactive parameters, NLO, NPA, and NBO characteristics using the aforementioned level of theory and basis set. HOMO-LUMO analysis revealed that compound 1c has a slightly narrower energy gap (4.3355 eV) than compounds 1a (4.4626 eV) and 1b (4.4645 eV) suggesting all three compounds have significantly comparable NLO properties. The reported compounds have polarizability in the range 40.17 - 42.53 × 10−24 esu. Strong delocalization interactions between Lewis bonding and antibonding orbitals have been confirmed by NBO analysis.