Calculation Of Hyperpolarizabilities Research Articles

Spectral, optical, thermal, dielectric, micro hardness analysis and computational calculations of a novel crystal, 2-amino-3-methylpyridinium 2, 4-dinitrobenzoate

By adapting slow evaporation technique novel single crystals of 2-Amino-3- Methylpyridinium 2, 4-Dinitrobenzoate (AMPD) were synthesized. The grown crystal was subjected to Single crystal X‒Ray Diffraction technique to explicate the crystal structure. The spectral analyses were carried out to identify the vibrational modes of various functional groups. To explore the optical transparency of the synthesized crystal UV‒Visible study has been performed and its cut-off wavelength was found to be 209 nm. By Kurtz‒Perry powder technique, the assessment of second harmonic generation efficiency of the crystal has been calculated. Using TG/DTA analysis, the thermal behavior of the crystal was studied. The mechanical strength of the crystal was examined by Vicker′s micro hardness test and the work hardening coefficient was 3.59, affirming that the grown crystal belongs to soft material category. Optimized structural geometry, vibrational wavenumbers, frontier molecular orbitals energy, chemical reactivity indices and density of states were also computed using DFT method. Nonlinear optical property of the molecule was explored by the first‒order hyperpolarizability calculation. These experimental and theoretical studies reveal that the molecules can be suitable to use in optoelectronic devices.

Non-covalent interaction, topology, molecular properties, spectral and quantum chemical analysis of 2,5-dinitrophenol

Density functional theory (DFT) using the Becke-3-Parameter-Lee-Yang-Parr (B3LYP) functional and Ab-initio (HF) with the 6–311++G(d,p) basis set were employed to investigate the geometry, electronic structure, and absorption spectra of 2,5-Dinitrophenol(25DNP). The vibrational spectrum was utilized to identify functional groups. The ultraviolet–visible (UV–Vis) spectrum was simulated in the gas phase using TD-DFT to determine the range and percentage of transmission. The computed HOMO and LUMO energies indicate that charge transfer occurs within the molecule. The compound exhibits a molecular first hyperpolarizability (second-order optical nonlinearity) value of 1.690 × 10−30 esu, which is approximately five times greater than that of urea. For hyperpolarizability calculations, the hybrid Hartree-Fock exchange-correlation functional was used in conjunction with the 6–311++G(d,p) basis set. Fukui indices were employed to identify local reactive sites in the chemical system during electrophilic, nucleophilic, radical, and dual descriptor attacks. Docking simulations were performed using the Lamarckian Genetic Algorithm (LGA) and local search approach, ensuring proper establishment of the ligand molecules' starting position, orientation, and torsion. According to the molecular electrostatic potential (MEP) map, positive potential sites are found around hydrogen atoms, while negative potential sites are near electronegative atoms, providing insights into regions where the molecule may interact with other molecules, both internally and externally. Similarly, Mulliken charges and Fukui indices within the organic complex sustain the intermolecular hydrogen bonds.

FROG: Exploiting all-atom molecular dynamics trajectories to calculate linear and non-linear optical responses of molecular liquids within Dalton's QM/MM polarizable embedding scheme.

Quantum mechanical/molecular mechanics (QM/MM) methods are interesting to model the impact of a complex environment on the spectroscopic properties of a molecule. In this context, a FROm molecular dynamics to second harmonic Generation (FROG) code is a tool to exploit molecular dynamics trajectories to perform QM/MM calculations of molecular optical properties. FROG stands for "FROm molecular dynamics to second harmonic Generation" since it was developed for the calculations of hyperpolarizabilities. These are relevant to model non-linear optical intensities and compare them with those obtained from second harmonic scattering or second harmonic generation experiments. FROG's specificity is that it is designed to study simple molecular liquids, including solvents or mixtures, from the bulk to the surface. For the QM/MM calculations, FROG relies on the Dalton package: its electronic-structure models, response theory, and polarizable embedding schemes. FROG helps with the global workflow needed to deal with numerous QM/MM calculations: it permits the user to separate the system into QM and MM fragments, to write Dalton's inputs, to manage the submission of QM/MM calculations, to check whether Dalton's calculation finished successfully, and finally to perform averages on relevant QM observables. All molecules within the simulation box and several time steps are tackled within the same workflow. The platform is written in Python and installed as a package. Intermediate data such as local electric fields or individual molecular properties are accessible to the users in the form of Python object arrays. The resulting data are easily extracted, analyzed, and visualized using Python scripts that are provided in tutorials.

An in-depth investigation of nonlinear optical properties of self-assembled borophene doped with P7Ba2NO3: a computational simulating study

Density functional theory was used to conduct a theoretical analysis of super salt doped on borophene. With the LanL2DZ basis set, which is appropriate for metal atoms, the B3LYP technique was used. Numerous analyses were used to characterize the structural properties, such as molecular geometry, frontier molecular orbital, non-covalent interaction, electron density difference map, molecular electrostatic potential, Density of States (DOS), UV–vis spectroscopy and infrared vibrational spectra analysis. The nonlinear optical characteristics were investigated through polarizability as well as hyperpolarizability calculations theoretically. The values were noticeably greater than those of borophene in all the above results. Compared to borophene, which has a hardness value of 0.905 eV, all the complexes exhibited small values of hardness, ranging from 0.41 eV to 0.795 eV. In addition, it was found that all the complexes had lower excitation energies as opposed to the greater excitation energy of borophene. Due to its lowest excitation energy (E), Boro@SS4 showed a striking increase in average polarizability ( αo = 847.13 au) in addition average first hyperpolarizability ( β0 = 540007.60 au) in comparison to borophene ( αo = 593.75 au and β0 = 383.76 au).

Geometrical factor, bond order analysis, vibrational energies, electronic properties (gas and solvent phases), topological and molecular docking analysis on Ipriflavone-osteoporosis diseases

Abstract In this research project, a computational assessment of the molecular structure of Ipriflavone (IP) in the gaseous phase was done based on density functional theory (DFT). In the realm of theory, the standard basis set B3LYP is a collection of functions used with linear combinations to produce molecular orbitals, making it simple to compute the molecular structure related to the given compound. With the time-dependent DFT approach, the UV spectra obtained for various solvents were used for examining the electronic transport features. A three-dimensional representation of the molecules that shows the charge distributions and charge-related characteristics of the molecule has the acronym the electrostatic potential map. The frontier molecular orbitals (FMO) confirmed the compound’s stability and good reactivity. Hyperpolarizability calculations were performed with good non-linear optical (NLO) potent. Natural bond orbital (NBO) analysis was used to explore charge delocalization and the compound’s stability. Topological investigations have been identified to clarify the bonding zones, weakest contacts, and electron energy density. Drug likeness studies were used to promote bioactivities. The outcome of docking tests shows that the ligand under investigation is beneficial at preventing bone loss-osteoporosis. To sum up, this work provides a comprehensive analysis that combines spectroscopic and quantum computational techniques to assess the effect of specific medicinal compounds on solvation and metabolic activity. Strategies for subsequent studies can thus greatly benefit from the knowledge obtained.

Exploring the bonding and aromaticity of [Au3{C2H2N2E(L)2}3]+ (E = Si, Ge and L = –CH3, -H, -CF3, –NO2): Trinuclear gold superalkali complexes

Coinage metal [Cu, Ag, Au] complexes, with carbene analogous ligands, especially silylene, and germylene, have been getting attention in recent years for their potential applications, either in homogeneous catalysis or in photophysical properties. In this study, we have designed trinuclear gold complexes with different substituted silylene and germylene and observed that these trinuclear gold complexes are stable in cationic form and behave like a superalkali. Conceptual density functional theory (CDFT) based descriptors like electrophilicity give the idea about the reactivity of these superalkali complexes. Negative NICS values determine the aromatic nature of the trinuclear core of these complexes. Atom in molecules (AIM) study has been performed to gain a clear idea about the bonding nature of complexes. Energy decomposition analysis (EDA) suggests that electrostatic interaction stabilizes the complex. First-order hyperpolarizability calculation confirms their high nonlinear optical (NLO) properties.

Structure, Spectroscopy, and Theoretical insights on Co-crystals of 2,4-Diamino-6-Methyl-1,3,5-Triazine Bis(4-Aminobenzoic acid) Monohydrate as a promising anti-cancer agent

Co-crystals of 2,4-diamino-6-methyl-1,3,5-triazine bis (4-aminobenzoic acid) monohydrate (hereafter named DMTAB) have been grown from a slow solvent method at room temperature. Single crystal XRD reveals the centrosymmetric nature of the grown crystal with the P21/n space group. Hirshfeld Surface analysis has been performed to visualize and analyse the spatial distribution of intermolecular interactions in a molecular system. The presence of functional groups has been analysed with Fourier Transform Infrared and Raman studies. By employing NBO analysis, valuable insights into the nature of chemical bonds, electron delocalization, and the overall stability of molecular systems have been examined. Theoretical UV–Vis spectrum studies using Time-Dependent - Density Functional Theory (TD-DFT) in different solvents provide a valuable computational tool to predict and understand the electronic transitions of molecules. HOMO-LUMO analysis and density of states spectrum in different solvents further shed light on the electronic structure and reactivity of molecules in their surroundings. First-order hyperpolarizability calculations have been used to analyse the nonlinear optical response of a grown material. Molecular docking studies were conducted to anticipate the binding conformation of the DMTAB ligand with the relevant target proteins, specifically the ovarian cancer target (Rad6 ubiquitin-conjugated enzyme [PDB ID: 2YB6]) and breast cancer target (protein kinase CK2 [PDB ID: 6HNY].

Conditions for the efficiency of optical limiting based on experiment and quantum chemical calculations.

The development of suitable protection against laser radiation has proven challenging due to the lack of predictive models. The purpose of this article is to exclude the existing drawback by creating a universal strategy based on correlations between experimental and theoretical data characterizing the nonlinear optical properties of absorbers, for which a series of low-symmetry penta(chloro)cyclotriphosphazene-substituted monophthalocyanines was chosen. To search for correlations on a small series of dyes, we used the advanced algorithm CORRELATO, which has been proven to construct even the most unusual relationships demonstrated in our previous works. Due to the reducing symmetry of molecules, large values of the nonlinear absorption coefficient (more than 3000 cm GW-1) and, as a result, wide dynamic ranges (up to 630) with a high degree of attenuation of nanosecond laser radiation (10-20 times) were achieved. The use of the finite-field DFT method has allowed the calculation of dipole moments, polarizabilities and hyperpolarizabilities. The numerical data obtained during the calculations were used in correlations of theory vs. experiment to derive mathematical expressions (inequalities) to assess the effectiveness of absorbers in limiting the power of laser radiation.

External field intensity and wavelength dependency from IR to deep UV of linear and nonlinear optical properties of 1-butyl-3-methylimidazolium dicyanamide ionic liquid

The electronic structure, inter-ionic interactions and charge transfer, polarizability, and first-order and second-order hyperpolarizabilities of 1-butyl-3-methylimidazolium dicyanamide ionic liquid have been explored via modeling at M06-2X/6-311++G(d,p) level of theory. External field intensity dependence of electronic properties was investigated by utilization of field intensity from 0.0001 to 0.002 au applied in the direction of anion-cation. Interionic interactions have been characterized through the reduced density gradient method to reveal and distinguish hydrogen bonding and other non-covalent interactions. Extraordinary bonding interactions were observed between the anion and ring system of the cation. Electronic excitation characteristics were analyzed based on the inter-fragment charge transfer method to distinguish charge transfer contributions from local excitations. Static and dynamic nonlinear optical parameters namely the total dipole moment μ, the mean polarizability α(0,0) and α(−ω; ω), the anisotropy of polarizability Δα(0,0) and Δα(−ω; ω) the first hyperpolarizability in the direction of dipole moment β(0,0,0), β(−ω; ω,0), and β (−2ω; ω,ω), the average second hyperpolarizability γ(0;0,0,0), γ(−ω; ω,0,0) and γ(−2ω; ω,ω,0) have been calculated for specific laser wavelengths corresponding to the UV, visible, and infrared region. Thus, a novel way of mapping the field intensity and wavelength dependence of NLO properties was achieved. The hyperpolarizability calculations indicate that 1-butyl-3-methylimidazolium dicyanamide has a significant potential to be used in electro-optics Pockels effect, second-harmonic generation, and electro-optical Kerr effect applications. NLO property maps indicate that the wavelength dependence in the IR and visible region is almost ignorable when compared with that of the UV region where the first hyperpolarizabilities can increase by ten thousand and the second hyperpolarizabilities can reach up to ten billion times.

Vibrational spectral and electronic properties, Topology studies and biological assay of a potent Anticonvulsant agent: Divalproex Sodium

In this research work, Density Functional Theory based computational analysis on the molecular structure of Divalproex Sodium was carried out in the gas phase. Comprehensive analysis of vibrational spectra, Proton and Carbon Nuclear Magnetic Resonance, and electronic absorption spectrum have been carried out and the findings were compared to those obtained using computational techniques. The electronic transport properties were studied by the Ultraviolet-Visible spectrum obtained in distinct solvents by Time Dependent-Density Functional Theory method. Also, inter and intra-molecular interactions and charge transfer activity within the system were studied by Natural Bond Orbital and Frontier Molecular Orbital analyses. For the Non-Linear Optical profile of the compound, hyperpolarizability calculations were performed. The chemical reactivity of the investigated substance has also been disclosed by reactivity descriptors. The biological assessment through drug-likeness characteristics and molecular docking studies was performed to find the compound as anticonvulsant drugs. Highlights Optimized geometrical parameters were computed Vibrational, Electronic, and NMR spectra have been analyzed. Stability and chemical reactivity were studied. Inter/intramolecular interactions have been observed. Pharmacological activities were reported.

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.

Solute-solvent interactions, electrostatic & covalent surface analysis, and pharmacokinetic studies via in-silico simulation on diethyl 3-hydroxyglutarate: Anti-hypercholesterolemia activity

In this study, theoretical investigations of the anti-hypercholesterolemia molecule diethyl 3-hydroxyglutarate (D3HG) have been carried out using DFT techniques. Vibrational spectral analyses were utilized for the structural determination after the compound's stability was identified through DFT optimization. As per the QTAIM findings, the highest electron density and electron distribution asymmetry were found at O4C9 and O510 in the molecule D3HG. Under the topological evaluation, the covalent and electrostatic interactions were assessed by Laplacian electron density (∇2ρ(r)) and reduced density gradient (RDG). Studies of solvent effects on electronic absorptions, molecular electrostatic potentials, global reactive descriptors, and Fukui functions have been analysed to understand better the mechanism causing chemical responsiveness. First-order hyperpolarizability (β) and natural bond orbital (NBO) stability calculations were also included. Solvatochromic correlations are used to approximate the referred molecule's reactions to polar and non-polar solutions as well as the solute-solvent interactions. Using Lipinski's rule, the molecule's drug-likeness study was carried out; pharmacokinetics and the D3HG molecule's interactions with iso-enzymes were also explored. A molecular docking study also demonstrates the efficacy of the title molecule to have anti-hypercholesterolemia activity.

Synthesis, Spectral Characterization, Density Functional Theory Investigation and Molecular Docking Studies of Formohydrazide‐Based Hydrazones as Potential Antimicrobial Agents

AbstractA new series of hydrazones have been synthesized by the condensation of substituted aromatic aldehydes and formohydrazide with equal mol ratio. The structures of the synthesized compounds were confirmed by FT‐IR, 1H‐NMR, and 13C‐NMR spectral techniques. The quantum chemical computations were done using the DFT method with a B3LYP/6‐311++G(d,p) level of theory. The calculated bond parameters such as bond lengths, bond angles, and dihedral angles were determined using the same level of theory. The NLO properties of compound (1 a) were determined using a first‐order hyperpolarizability calculation (β0=1.73605×10−30 esu). In Homo‐Lumo analysis, the smaller energy gap value of compound 1 a was calculated at 3.52723 eV. Moreover, the Mullikan atomic charges were also calculated and studied in detail. Bromo‐substituted compounds (1 a) and ethyl‐substituted (1 c) compounds show excellent antibacterial and antifungal activity against the corresponding strains. The target compound is shown to be an effective inhibitor. The amide group in the LYS389 interacts with the oxygen atom of the carbonyl group at a distance of 2.5 Å. The co‐crystallized ligand also docked well and it shows better interactions.

Synthesis, Structural Investigations, DFT Calculations, and Molecular Docking Studies of Novel 2-(Substituted-Aryloxymethyl)-5-(Pyridin-4-yl)-1, 3, 4-Oxadiazoles: Highly Potential InhA and Cytochrome c Peroxidase Inhibitors

We report derivatives of 2,5-disubstituted-1,3,4-oxadiazole as powerful anti-TB and antioxidant compounds. Using substituted aryloxy acetic acids (2a–f) and isoniazid (3) in the presence of phosphorus oxychloride, a series of new 2-(substituted-aryloxymethyl)-5-(pyridin-4-yl)-1,3,4-oxadiazoles (4a–f) are synthesized. IR, 1H NMR, and mass spectral data were used to physically and spectroscopically describe the synthesized molecules. Density Functional Theory (DFT) calculations were performed at the DFT/B3LYP level using 6-31 G++ (d, p) to reproduce the structure and geometry. The non-linear visual characteristic of compounds is determined by the first-order hyperpolarizability calculation. To analyze the charge transfer interface between the structures, HOMO and LUMO investigations were used. The in vitro anti-TB and antioxidant activity was carried out. The compound 4d exhibited excellent anti-TB activity with a MIC value of 3.12 µg/ml. The compounds 4b and 4c showed promising antioxidant activity at a concentration of 10 µg/ml with inhibition rates of 68.36% and 69.26% respectively. Furthermore, the docking studies for the newly synthesized molecules were carried out by Auto dock software with proteins InhA (4TZK) and Cytochrome c peroxidase (2X08). All the compounds showed a strong binding affinity for the docked proteins.

NLO ACTIVITY AND COMPUTATIONAL DISCUSSION OF HALOGEN-SUBSTITUTED CHALCONE DERIVATIVES

The four halogen-substituted chalcones 1–4 have been synthesized and analyzed to FT-Infrared, UV-Visible, GC-MS spectrometer, and 1D NMR (1H and 13C) spectroscopy techniques. Computational calculations were carried out for geometrical optimization of structure regards bond length, bond angle, and torsional angle estimated. The molecular properties of donor-acceptor electron delocalization (NBO), Electron density, and bond critical point are carryover in (AIM), the polar site of molecules is determined by (MEP), HOMO-LUMO, and the dipole moment was calculated by GAUSSUION-09 Package. The polarizability and first-order hyperpolarizability calculations derived from non-linear optical (NLO) properties for the synthesized compounds (1-4). The disc diffusion method was used to investigate the microbial activity of antibacterial and antifungal activity.

Electron acceptor, excitation energies, oscillatory strength, spectroscopic and solvent effects on 5-amino-4,6-dichloro-2-(propylthio) pyrimidine - anticancer agent

The characteristics of Five-amino-4,6-dichloro-2-(propylthio) pyrimidine (5ADCPP) are studied using theoretical vibrational spectroscopic techniques including spectroscopy in the FT-IR, FT-Raman, and UV–Visible ranges. Raman scattering, infrared penetration intensities, vibrational modes, and the optimized geometric figure make use of the theory of density functionals (DFT). The HOMO and LUMO molecular orbitals indicate the molecule underwent an excellent shift in charge. The NBO approach was used to study the relationships between donors and recipients. Topological studies are carried out with AIM theory and LOL and ELF studies are done on the molecule. The hyperpolarizability calculation indicates that the 5ADCPP has excellent NLO properties. By using UV–Vis studies at different solvents the electronic transition is obtained. Fukui function and molecular electrostatic potential (MEP) research are covered. Drug-likeness has been carried out. The target proteins and the ligand 5ADCPP are used in molecular docking to get the cancer-preventive action.

Predicting the Second-Order Nonlinear Optical Responses of Organic Materials: The Role of Dynamics.

The last 30 years have witnessed an ever-growing application of computational chemistry for rationalizing the nonlinear optical (NLO) responses of organic chromophores. More specifically, quantum chemical calculations proved highly helpful in gaining fundamental insights into the factors governing the magnitude and character of molecular first hyperpolarizabilities (β), be they either intrinsic to the chromophore molecular structure and arising from symmetry, chemical substitution, or π-electron delocalization, or induced by external contributions such as the laser probe or solvation and polarization effects. Most theoretical reports assumed a rigid picture of the investigated systems, the NLO responses being computed solely at the most stable geometry of the chromophores. Yet, recent developments combining classical molecular dynamics (MD) simulations and DFT calculations have evidenced the significant role of structural fluctuations, which may induce broad distributions of NLO responses, and even generate them in some instances.This Account presents recent case studies in which theoretical simulations have highlighted these effects. The discussion specifically focuses on the simulation of the second-order NLO properties that can be measured experimentally either from Hyper-Rayleigh Scattering (HRS) or Electric-Field Induced Second Harmonic Generation (EFISHG). More general but technical topics concerning several aspects of the calculations of hyperpolarizabilities are instead discussed in the Supporting Information.Selected examples include organic chromophores, photochromic systems, and ionic complexes in the liquid phase, for which the effects of explicit solvation, concentration, and chromophore aggregation are emphasized, as well as large flexible systems such as peptide chains and pyrimidine-based helical polymers, in which the relative variations of the responses were shown to be several times larger than their average values. The impact of geometrical fluctuations is also illustrated for supramolecular architectures with the examples of nanoparticles formed by organic dipolar dyes in water solution, whose soft nature allows for large shape variations translating into huge fluctuations in time of their NLO response, and of self-assembled monolayers (SAMs) based on indolino-oxazolidine or azobenzene switches, in which the geometrical distortions of the photochromic molecules, as well as their orientational and positional disorder within the SAMs, highly impact their NLO response and contrast upon switching. Finally, the effects of the rigidity and fluidity of the surrounding are evidenced for NLO dyes inserted in phospholipid bilayers.

Synthesis, Spectroscopic, Computational, Biological and Molecular docking studies on 3‐allyl 2,6‐diaryl piperidin‐4‐ones

AbstractA series of 3‐allyl‐2,6‐diarylpiperidin‐4‐one derivatives were designed and synthesized as antimicrobial agents with good yields. The target compounds were characterized by Mass, NMR, FT‐IR and FT‐Raman spectral techniques. The optimization had been performed on the title compound using the B3LYP method with 6‐311++G(d,p) basis set. The optimized bond parameter of the title molecule was calculated by DFT method. To study the intramolecular charge transfer within the molecule, the Lewis (bonding) and Non‐Lewis (anti‐bonding) structural calculation was performed. The Non‐linear optical behaviour of the title compound was measured using first order hyperpolarizability calculation. Mulliken atomic charges and thermodynamic properties were also calculated and analyzed. In vitro antibacterial and antifungal screening for all the synthesized 3‐allyl 2,6‐diaryl piperidin‐4‐ones was evaluated for two Gram‐positive bacteria (Staphylococcus aurous, Enterococcus faecalis), three Gram‐negative bacteria Pseudomonas aeruginosa, Escherichia coliand K. pneumonia) and five fungi (Candida albicans, Aspergillus niger, Aspergillus flavus, Rhizopus sp and Mucor sp). All the compounds showed good antibacterial and antifungal activities. Molecular docking study is to demonstrate that piperidine derivatives bind to Ribonucleotide reductases (RNRs) enzymes and to evaluate whether these molecules can be used as potential drugs.

A COMPREHENSIVE ELECTRONIC, VIBRATIONAL, NATURAL BOND ORBITAL AND REACTIVITY DESCRIPTOR ANALYSIS OF PHARMACOLOGICALLY IMPORTANT MOLECULE MIGALASTAT: A THEORETICAL STUDY

Migalastat (Galafold) is a pharmacological chaperone indicated for the long term treatment for fabry disease a rare genetic disorder in adults. Quantum chemical calculations of energy, geometrical shape and vibrational wavenumbers of Migalastat have been accomplished by the usage of DFT method. The specific exploration of the infrared spectra of the compound underneath have a look at is centered on potential energy distribution (PED). Dipole moment, polarizability and first order static hyperpolarizability calculation using DFT/B3LYP/6-311G(d,p) level of theory outlined the nonlinear optical behavior of the underlying molecule. The frontier molecular orbitals and molecular electrostatic potential map were additionally given to clarify the molecular characteristics of the compound. To show the chemical activity of the chemical compound, reactivity descriptors and thermodynamic properties were also calculated utilizing 6-311G(d,p) basis set. Electron density distribution on atoms and bonds of given molecule was interpreted by its complete NBO analysis.

Investigation of the structural, Hirshfeld surface, Z-scan, and molecular modelling of imidazolium fumarate for third harmonic generation applications

• IMFA was synthesized and characterized by various physicochemical studies. • FTIR analysis is done for both parent and product materials. • The first order hyperpolarizability value of IMFA is 2.68 × 10 −30 esu. • The grown crystal becomes transparent and the E g value is 4.15 eV. • The third order NLO properties have been calculated by using Z-scan studies. Single crystals of imidazolium fumarate (IMFA) have been grown and subjected to several experimental studies. Single crystal XRD studies affirm that the IMFA crystal system belongs to the triclinic with a centrosymmetric space group of P-1. The fundamental vibrational modes were affirmed by the FTIR studies. The FT-NMR spectrum was recorded to interpret the number of protons and carbons present in the grown crystal. The grown crystal has good transmission in the region of 400 to 1050 nm. The grown crystal 3 rd order NLO properties have been calculated by using Z-scan studies. The Hirshfeld surface and related fingerprint plots of the IMFA molecule have been analysed. The title molecule electrophilicity index and energy gap HOMO-LUMO were determined. Moreover, the DFT computation of the optimized geometries, NBO, MEP, and molecule hyperpolarizability calculations were also made to explore the structure-property relationship. Graphical Abstract. .