Fourier transform-Raman Research Articles

The effect of Ce3+ ions on the optical, and radiation shielding properties in Ba–Sn borophosphate glass

This study aims to investigate the structural, optical, and mechanical properties of Ce3+ doped Barium Tin Borophosphate glass for potential applications in nuclear radiation shielding. The Ce3+ Doped Barium Tin Borophosphate glass (50B2O3+20 P2O5+10TiO2+6SrCO3+4SnO+ 4BaF2+5BaCO3+1Ce2O3) was produced according to earlier research, melt quenching method. The amorphous nature of Ce3+ Doped Barium Tin Borophosphate glass was verified by powder X-ray diffraction investigation. The Ce3+ Doped Barium Tin Borophosphate glass's functional groups were determined using Fourier transform-RAMAN and Fourier transform infrared spectroscopy. Using Ultraviolet-Visible spectroscopy the Ce3+ Doped Barium Tin Borophosphate glass was examined. These properties included its optical band gap, extinction coefficient, optical conductivity, and refractive index. Using EDAX and SEM analyses, the chemical compositions and surface morphology of the Ce3+ Doped Barium Tin Borophosphate glass were examined. Ce3+ doped barium tin Borophosphate glass was studied in terms of its excitation and emission spectra using the photoluminescence technique. The glass's CIE coordinates were also looked at. Additionally, the mass attenuation coefficient, half-value layer, mean free path, tenth value layer, and EABF were studied concerning the glass's gamma-ray shielding qualities using the Phy-X software.

Exploring the spectral and nonlinear optical properties of phenyl isothiocyanate through density functional theory and molecular docking studies: A comprehensive analysis of a potent biologically active phytochemical

Quantum chemical calculations employing Density Functional Theory (DFT) with 6–31G (d,p) basis sets have yielded valuable insights into the molecular structure, Frontier Molecular Orbitals (FMOs), Mulliken Charges, and Molecular Electrostatic Potential Maps of the phenyl isothiocyanate (PITC) molecule. Spectral analysis of PITC has been conducted including Fourier transform infrared (FTIR), Fourier transform Raman (FT-RAMAN), Nuclear Magnetic Resonance (NMR), and ultraviolet–visible (UV–Vis) spectroscopy by theoretical method. Additionally, global descriptive parameters and thermal properties have also been determined. The Nonlinear Optical characteristic (NLO) has been assessed in the gas phase using the same level of theory. The investigation into toxicity revealed that the studied molecule exhibits drug-like characteristics and is non-toxic. Molecular docking studies have been employed to investigate hydrogen bond interactions, elucidating the minimal binding energy of the compound. The outcomes of the docking studies strongly suggest the significant biological activity of Phenyl Isothiocyanate, emphasizing its potential as a potent phytochemical.

Modification of soy protein isolate and pea protein isolate by high voltage dielectric barrier discharge (DBD) atmospheric cold plasma: Comparative study on structural, rheological and techno-functional characteristics

The modification in structural, rheological, and techno-functional characteristics of soy and pea protein isolates (SPI and PPI) due to dielectric barrier discharge cold plasma (DBD-CP) were assessed. The increased carbonyl groups in both samples with cold plasma (CP) treatment led to a reduction in free sulfhydryl groups. Moreover, protein solubility of treated proteins exhibited significant improvements, reaching up to 59.07 % and 41.4 % for SPI and PPI, respectively, at 30 kV for 8 min. Rheological analyses indicated that storage modulus (G′) was greater than loss modulus (G″) for CP-treated protein gels. Furthermore, in vitro protein digestibility of SPI exhibited a remarkable improvement (4.78 %) at 30 kV for 6 min compared to PPI (3.23 %). Spectroscopic analyses, including circular dichroism and Fourier Transform-Raman, indicated partial breakdown and loss of α-helix structure in both samples, leading to the aggregation of proteins. Thus, DBD-CP induces reactive oxygen species-mediated oxidation, modifying the secondary and tertiary structures of samples.

Experimental and computational study on the spectroscopic approach, chemical reactivity, hyperpolarizabilities and in-silico ligand-protein docking of 5-Chloro-2,4,6-trifluoropyrimidine

The 5-Chloro-2,4,6-trifluoropyrimidine (5CTFP) was chosen for extensive investigation of its theoretical and experimental vibrational assignments, structural discussion, and spectroscopic studies of Fourier-transform infrared (FT-IR), Fourier transform-Raman (FT-Raman), Ultraviolet–visible (UV–vis), and Nuclear magnetic resonance (NMR) by Hartree-Fock (HF) functional with 6-311+G(2d,p) basis set. The spectrum of detailed vibrational interpretation was to be provided by the MOLVIB software. Bonding orbitals participate in all stages of NBO analysis as donors and acceptors, which stabilises molecules through intermolecular charge transfer. Molecular docking research was used to foreseen the binding interactions of 5CTFP derivative with the estrogen receptor 3WZD. Auto-dock software was used to conduct receptor-ligand docking investigation. According to the molecular docking results, the highest mean negative binding affinity (−5.639 kcal/mol) was exhibited by the current chemical. Based on five-point rule of Lipinski, drug similarity was determined, and the ADMET variables were also predicted.

Electron density, charge transfer, solvent effect and molecular spectroscopic studies on 2,2-Dimethyl-N-pyridin-4-yl-propionamide – A potential antioxidant

Quantum-level theoretical studies employing density functional theory and spectral methods such as Fourier Transform-Raman, Fourier Transform-Infrared, and Ultraviolet–Visible have been conducted on the chemical 2,2-Dimethyl-N-pyridine-4-yl-propionamide (2DNP4YP). Density functional theory computes the equilibrium geometry, numerous molecular components, atom bonding, and vibrational frequencies. The 2DNP4YP has undergone topological analyses using the Quantum Theory of Atoms in Molecules (QTAIM) to determine the inter and intramolecular charge transfer as well as calculated the Natural Bond Orbital study. By the Time Dependent-Density Functional Theory (TD-DFT) technique with several solvents and a simulated UV–Vis spectrum, the absorption of maximum wavelengths is found. The biological activity of the 2DNP4YP is explained by all other significant electronic factors utilizing the Highest Occupied Molecular Orbital and Lowest Unoccupied Molecular Orbitals energy values from the Density Functional Theory style. The Non-Linear Optical (NLO) properties of 2DNP4YP were investigated by changing the keyword in the same basis set. Molecular Electrostatic Potential (MEP) and Fukui function studies are used to identify the reactive regions around the molecule.

Synthesis, Spectroscopic (FTIR, FT-Raman and UV-Vis), Structural Investigation, Chemical Reactivity, AIM, NBO, NLO, Hirshfeld Analysis of 4-Aminobenzoic Acid Pyrazinoic Acid

The structural, vibrational, electronic, and nonlinear optical properties of 4-amino benzoic acid pyrazinoic acid were obtained using spectral methods and density functional theory calculation. The title compound was characterized by Fourier transform infrared, Fourier transform-Raman, UV-Vis spectral studies and single crystal x-ray diffraction technique. By using density functional theory (DFT) using B3LYP method with 6-31 G(d,p) basis sets. The molecular geometry and vibrational frequencies were calculated and compared with the experimental data. The intermolecular contact of title compound was studied by Hirshfeld surface analysis whereas an intra-molecular hydrogen bonding interaction was examined through reduced density gradient plot. Molecular electrostatic potential and Fukui functions were also performed. Wave functional study like electron localization functions were analyzed. Bader’s theory of atoms-in-molecule conjointly with natural bond orbital have been analyzed. The natural bond orbital (NBO) analysis enabled in comprehending the stability and charge delocalization in the title molecule. The first hyperpolarizability which is an important parameter for future studies of nonlinear optics (NLO) was calculated to check the potential of the molecule to be an NLO material.

Effect of white tea extract incorporated calcium silicate cements on flexural strength and collagen degradation of dentin

ABSTRACT Aim: The aim of the study was to comparatively evaluate the effect of white tea extract-incorporated mineral trioxide aggregate (MTA) and Biodentine (BD) on collagen degradation and flexural strength of coronal dentin. Methods: Two hundred and fifty dentin beams (10 mm × 2 mm × 2 mm) were obtained from the mid-coronal portion of caries-free human 3rd molars. They were randomly assigned to five experimental groups (n = 50). Group 1-control group (No experimental materials placed); Group 2-MTA; Group 3-MTA with 10% white tea extract (WMTA); Group 4-BD; and Group 5-BD with 10% white tea extract (WBD). All experimental materials were mixed and then spread onto the prepared dentin beams. Each group was further divided into five subgroups with each 10 samples according to aging periods of 24 h, 1, 3, 6 months, and 1 year as A, B, C, D, and E, respectively. The dentin beams were placed in contact with a set calcium silicate cement block in silicone molds, with only one side of each beam exposed to the cement at 37°C in a 100% relative humidity chamber. At each designated time period, the beams were copiously rinsed with deionized water and tested for flexural strength and collagen degradation using a universal testing machine and Fourier Transform-Raman spectrometer, respectively. Flexural strength results were statistically analyzed using one-way ANOVA, followed by post hoc adjustment with Tukey’s test for pair-wise comparisons with P < 0.05. Results: Collagen degradation was more in Group 2, followed by 4, 3, and 5. All the groups showed a gradual reduction in flexural strength over 1 year. Group 2 showed the highest reduction in flexural strength over 1 year. Group 5 showed the least reduction in flexural strength. Conclusion: BD and white tea-incorporated BD showed less collagen degradation and better flexural strength than MTA and white tea-incorporated MTA, respectively.

Exploring the Cocrystal Landscape of Posaconazole by Combining High-Throughput Screening Experimentation with Computational Chemistry.

The development of multicomponent crystal forms, such as cocrystals, represents a means to enhance the dissolution and absorption properties of poorly water-soluble drug compounds. However, the successful discovery of new pharmaceutical cocrystals remains a time- and resource-consuming process. This study proposes the use of a combined computational-experimental high-throughput approach as a tool to accelerate and improve the efficiency of cocrystal screening exemplified by posaconazole. First, we employed the COSMOquick software to preselect and rank cocrystal candidates (coformers). Second, high-throughput crystallization experiments (HTCS) were conducted on the selected coformers. The HTCS results were successfully reproduced by liquid-assisted grinding and reaction crystallization, ultimately leading to the synthesis of thirteen new posaconazole cocrystals (7 anhydrous, 5 hydrates, and 1 solvate). The posaconazole cocrystals were characterized by PXRD, 1H NMR, Fourier transform-Raman, thermogravimetry-Fourier transform infrared spectroscopy, and differential scanning calorimetry. In addition, the prediction performance of COSMOquick was compared to that of two alternative knowledge-based methods: molecular complementarity (MC) and hydrogen bond propensity (HBP). Although HBP does not perform better than random guessing for this case study, both MC and COSMOquick show good discriminatory ability, suggesting their use as a potential virtual tool to improve cocrystal screening.

Computational Evaluation on Molecular Structure, Charge, NMR, Electronic (HOMO-LUMO) Properties, and Spectroscopic Profiling of Pioglitazone with Molecular Docking Studies

The conformational study (PES-Potential Energy Scan) has been performed and a minimum energy conformer structure has been chosen for DFT (Density Functional Theory) exploration on Pioglitazone. Extensive quantum chemical calculations have been carried out to investigate the Fourier Transform Infrared (FTIR), Fourier Transform Raman (FT-RAMAN) investigation have been implemented by emerging DFT calculations based on the B3LYP level with 6-311 ++ G (d, p) basis set, which also helps to provide useful information about the structure of the title compound. The theoretical vibrational wavenumbers are compared with the experimental values. Natural bond orbital analysis has been carried out to explain the charge transfer (or) delocalization of charge due to the intra molecular interactions. NMR has been carried through the same method along with the GIAO method for assigning 1H and 13C chemical shifts. UV–Visible analysis has been done by taking DMSO as a solvent to obtain maximum absorption wavelength. Mulliken atomic charges and Natural population analysis to know electronegative and electropositive atoms in a molecule. Thus, this present study reports the structural, electrical, chemical, and biological activities of Pioglitazone. The molecular docking studies revealed that the title molecule can bind with the protein 1H5U a potential antidiabetic drug. HIGHLIGHTS The stable energy conformer and geometrical parameters were studied Theoretical data acquired using the DFT B3LYP/6–311++G (d,p) basis set was compared to FT-IR, FT-Raman, UV, and NMR results The molecule has a tiny energy gap according to HOMO-LUMO calculations Molecular docking studies suggested that the chemical may be utilized to treat diabetics GRAPHICAL ABSTRACT

Structural and photoluminescence studies of Eu3+-and Yb3+-doped cadmium sulfide nanoparticles prepared by precipitation method

Cadmium sulfide (CdS) nanoparticles (NPs) with europium (Eu) and ytterbium (Yb) dopant concentrations in the range of 1% to 4% were efficiently obtained through a co-precipitation approach in the presence of air at room temperature. Structural, morphological and optical characteristics of CdS : Eu3 + and CdS : Yb3 + NPs were explored by x-ray diffraction, Fourier transform-Raman, ultraviolet-visible absorption spectroscopy, and photoluminescence studies. The realized CdS : Eu3 + NPs (3%) demonstrate the best luminescence with three emission peaks at 470 nm (2.63 eV), 590 nm (2.1 eV), and 616 nm (2.01 eV) that correlates to the excitonic emission of CdS NPs.

A simple energy efficient sol-gel combustion production of strontium orthosilicate and its biomedical study

Here we present a simple, effective, energy efficient method for the production of single phasic strontium orthosilicate (Sr2SiO4) powders at (1000 °C) low phase formation temperature using sol–gel combustion method. Detailed phase evaluation is investigated. The influence of different fuels on the synthesis of strontium orthosilicate also discussed. The prepared strontium orthosilicate powders were characterized using powder X-ray diffraction (XRD), Fourier transform infrared (FT-IR), Fourier transform Raman (FT-RAMAN), scanning electron microscopy (SEM) and energy dispersive spectroscopy (EDS) techniques. The strontium orthosilicate-polymer (chitin/chitosan) scaffold were prepared by solid state mixing. The strontium orthosilicate and strontium orthosilicate-polymer scaffold were found to have the ability to biomineralize as a bone substitute. The apatite formation ability was demonstrated by XRD studies after incubation up to 30 days. These preliminary in-vitro apatite formation abilities and hemocompatibility results show that strontium orthosilicate might possess properties that can serve as new biomedical material.

Cold-modulated leaf compounds in winter triticale DH lines tolerant to freezing and Microdochium nivale infection: LC-MS and Raman study.

Tolerance to freezing and seedling diseases caused by Microdochium spp. is an essential trait for the wintering of triticale (×Triticosecale Wittmack) and other cereals. Preceding multi-year studies indicate that after long-term exposure to the low temperature, cereal seedlings acquire a genotype-dependent cross-tolerance to other subsequent stresses. This paper presents the first non-gel protein profiling performed via high performance liquid chromatography coupled with Mass Spectrometry as well as Fourier Transform-Raman spectroscopy measurements performed directly on leaves of triticale seedlings growing under different conditions. The research used doubled haploid lines selected from the mapping population, with extreme tolerance/susceptibility to freezing and M. nivale infection. These non-targeted methods led to the detection of twenty two proteins cold-accumulated in the most tolerant seedlings in relation to susceptible ones, classified as involved in protein biosynthesis, response to different stimuli, energy balancing, oxidative stress response, protein modification, membrane structure and anthocyanin synthesis. Additionally, in seedlings of the most freezing- and M. nivale -tolerant line, cold-hardening caused decrease of the carotenoid and chlorophyll content. Moreover, a decrease in the band intensity typical for carbohydrates as well as an increase in the band intensity characteristic for protein compounds were detected. Both studied lines revealed a different answer to stress in the characteristics of phenolic components.

Experimentally and theoretically via high quality density function theory modelling technique and nonlinear optical analyses of 2,6-Dimethoxy-4-hydroxybenzaldehyde

In this study, we reported the results of experimental and density of functional theory (DFT) of 2,6-Dimethoxy-4-hydroxybenzaldehyde (DMHB). The interpretation of active functional groups has been characterized by Fourier Transform-Infrared (FT-IR) and Fourier Transform-Raman (FT-Raman) spectroscopies with the help of potential energy distributions. DFT calculations of the DMHB compound were carried out by B3LYP/6–311 + G(d,p) method. In addition, FT-IR and FT-Raman spectral parameters that have been seen are produced from derivative structures and compared to experimental spectral frequencies. The practical application of DMHB is investigated by determining their electronic and NLO properties, which shows that both molecules have the potential for optoelectronic and photonic applications.

Electrospun polyvinylidene fluoride nanofibrous mats as the carrier for drug delivery system of benzocaine and its complex with β-cyclodextrin

Nanofibrous mats (NFMs) and cyclodextrins (CDs) play a vital role in drug releasing systems. Generally CDs are used to enhance the drug release profile, water solubility, stability and so on to any molecule which can carry inside the CDs cavity through the formation of inclusion complexes. In this research paper, the benzocaine (BNC) is chosen as a reference drug molecule and electrospun PVdF nanofibrous mats (esPVdF NFMs) as a fibrous matrix to carry out the drug releasing ability. BNC is interacted with β-cyclodextrin (β-CD) to form an inclusion complexed product (BNC:β-CD-IC) and then PVdF NFMs is soaked in it to incorporate the inclusion complexed product on the surface. The soaking of PVdF NFMs in the BNC solution without β-CD is also carried out for a comparative study. Our aim was to analyze the drug release profile of BNC from BNC/PVdF and BNC:β-CD/PVdF NFMs. The characterization of BNC/PVdF NFMs in the presence and absence of β-CD is analysed with the help of UV–visible, fluorescence, lifetime decay, Fourier Transform InfraRed, Fourier Transform-Raman, powder X-Ray diffractogram and Scanning electron microscopic measurements. Selective stretching frequency of BNC molecule is changed for the NFMs with and without β-CD, evident the encapsulation of BNC into the β-CD cavity on the NFMs. SEM images showed that the BNC:β-CD is mostly occupied in the surface of the PVdF NFMs. Crystallinity of BNC is completely lost in both the NFMs. The release study of BNC in buffer solution elucidate that the PVdF/BNC:β-CD-IC NFMs have higher releasing ability of BNC than the BNC/PVdF NFMs due to the solubility enhancement of BNC by the complexation of β-CD.

Preparation, Characterization and Applications of Chitosan-Nanosilica-Graphene Oxide Nanocomposite

In present study, a simple low cost method was used to prepare chitosan-nanosilica-graphene oxide (CS-NSi-GO) nanocomposite. Nanosilica and graphene oxide were synthesized from coconut husk ash and chitosan was synthesized from shrimp shell. Nanosilica was synthesized from coconut husk ash with alkaline extraction using sodium hydroxide followed by precipitation method using sulphuric acid. Graphene oxide was synthesized from the oxidative treatment of the raw material of coconut husk ash. After the synthesis of silica, the carbonized graphite was collected and treated by modified Hummer’s method. The CS-NSi-GO nanocomposite was prepared by condense polymerization method. Various analytical methods such as Fourier transform infrared (FTIR) spectroscopy, Fourier transform Raman (FT-Raman) spectroscopy, scanning electron microscopy (SEM), energy dispersive X-ray analysis (EDAX) and transmission electron microscopy (TEM) were used to characterize the CS-NSi-GO nanocomposite. Eventually antibacterial, antifungal, antioxidant and cytotoxicity of the prepared nanocomposite were also evaluated.

Cost-effective synthesis and studies of novel hybrid ternary Cd1−xAgxS nanoparticles

Cd1 − xAgxS nanoparticles were synthesized by a simple cost-effective chemical method in air atmosphere. We have achieved novel hybrid ternary nanoparticles of high quality. The prepared samples were characterized by x-ray diffraction, Fourier transform-Raman, field emission scanning electron microscopy, transmission electron microscopy, and UV–visible absorption spectroscopy. The results revealed that Ag2S nanoparticles were well dispersed on CdS nanoparticles demonstrating gradual structural change in Cd1 − xAgxS from cubic CdS to monoclinic Ag2S nanoparticles with the increase in x value. The interesting feature is that the visible-light absorption of CdS was enhanced by Ag giving rise to significant bandgap thereby forming the key aspect in solar cell and photocatalytic applications

Real or fake yellow in the vibrant colour craze: Rapid detection of lead chromate in turmeric

For centuries, the colour of foods has played a significant role in the way products are perceived and valued. Generally, the more vibrant the product, the higher its quality and price. For modern-day consumers, various brightly coloured foods are known as superfoods and often consumed at higher concentrations than before. There is emerging attention for adulteration of turmeric with the vibrant yellow, toxic and carcinogenic compound lead chromate. Rapid detection of this hazardous lead chromate is important to protect consumers, therefore this study aimed to develop a spectroscopy-based method to detect lead chromate in turmeric powder. The potential of Fourier transform-Raman (FT-Raman) spectroscopy was investigated experimentally by measuring multiple turmeric powder samples adulterated with different concentrations of lead chromate (0.1%–10.0%, w/w). The acquired FT-Raman spectra were analysed by both univariate and multivariate statistics. Linear correlation of the intensity of the main lead chromate Raman peak at 840 cm−1 against the lead chromate concentration gave a limit of detection (LOD) of 0.6%. For the partial least squares regression (PLSR) model, based on the 1750-200 cm−1 range, a LOD of 0.5% was obtained. Lead chromate was successfully detected for samples adulterated from 0.5% or higher. Raman spectroscopy is a promising screening technique for the rapid detection of lead chromate in turmeric powder at concentrations over 0.5%. However, the LOD for this study is still above the maximum levels that have been found in practice and future studies should focus on increasing the sensitivity of the technique.

Spectroscopic, quantum chemical and molecular docking studies on 2,4-dimethoxy-1,3,5-triazine: a potent inhibitor of protein kinase CK2 for the development of breast cancer drug

ABSTRACT The theoretical calculations of the 2,4-dimethoxy-1,3,5-triazine (DMT) molecule were performed with the help of density functional theory (DFT) calculations using 6-311++G(d,p) basis set. The conformational analysis of the DMT molecule was carried out and the most stable molecular structure was predicted. The structural parameters and vibrational wavenumbers of the title molecule were also calculated. Fourier transform-infrared (FT-IR) and Fourier transform-Raman (FT-Raman) spectra of the molecule were observed and simulated. The ultraviolet-visible (UV-Vis) absorption spectra of the molecule were simulated in the gas phase as well as in the liquid phase. The frontier molecular orbitals of the molecule were simulated, which confirms the bio-active nature of the molecule. The molecular electrostatic potential surface was visualized to confirm the reactive regions of the molecule. The natural bond orbital analysis reveals the bio-activity of the molecule. The thermodynamic functions of the molecule were computed. The molecular docking analysis confirms that the title molecule could act as a potent inhibitor of protein kinase, casein kinase (CK2), which is a key protein for breast cancer. The obtained results show that the title molecule is a potential bio-active agent which may be valuable for the designing of drugs for the treatment of breast cancer.

Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR,FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies

Extensive quantum chemical calculation have been carried out to investigate the Fourier Transform Infrared(FT-IR), Fourier Transform Raman(FT-RAMAN) and Nuclear magnetic resonance(NMR), and Ultra Violet-Visible(UV-vis) spectra of 2-(4-Cyanophenylamino) acetic acid. The molecular structure, fundamental vibrational frequencies and intensities of the vibrational bands were interpreted with the aid of optimizations and normal coordinate force field calculations based on density functional theory (DFT) and ab initio HF methods with 6–311++G(d,p) basis set. The theoretical vibrational wavenumbers are compared with the experimental values. The calculated HOMO-LUMO energies were found to be-6.2056 eV and -1.2901 eV which indicates the charge transfer within the molecule. Natural bond orbital analysis has been carried out to explain the charge transfer (or) delocalization of charge due to the intra molecular interactions. Molecular Electrostatic Potential (MEP), First order hyperpolarizability, and Fukui functions calculation were also performed. The thermodynamic properties of the title compound were studied for different temperatures. Molecular docking studies were made on the title compound to study the hydrogen bond interactions and the minimum binding energy was calculated.

Synthesis, structural, spectroscopical and DFT studies on third order NLO crystal: Ethyl-5‑hydroxy‑4-(2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl) hexahydropyrimidine5-carboxylate (EHOTHPC)

Organic nonlinear optical (NLO) Ethyl-5‑hydroxy‑4-(2-hydroxyphenyl)-2-oxo-6-(trifluoromethyl) hexahydropyrimidine5-carboxylate (EHOTHPC) single crystals have been grown by slow evaporation solution technique (SEST). The single crystal X-ray Diffraction analysis confirms the unit cell parameters of the grown EHOTHPC crystal. The relative contribution of various intermolecular interactions, dnorm, shape index and curvedness of EHOTHPC crystal are discussed using Hirshfeld surface analysis. The presence of functional groups of EHOTHPC crystal was confirmed by Fourier transform infrared (FT-IR) spectrum and Fourier transform Raman (FT-R) spectrum analysis and the same compared with DFT calculations, it shows good agreement. The optical transmittance of the grown crystal was analyzed by UV–Vis–NIR analysis. The important quantities such as global hardness (η), chemical potential (μ) and global electrophilicity index (ω) were deduced from ionization potential and electron affinity values. The thermal stability of the crystal has been investigated by thermogravimetric (TG) and differential thermal analysis (DTA). The third-order nonlinear optical property of the grown crystal was studied by the Z-scan technique using He–Ne laser of wavelength 532 nm.