Global Chemical Reactivity Descriptors Research Articles

Green approach towards the corrosion suppression effect of carbon steel against an aggressive medium of 1 M HCl from peanut shells: Electrochemical examinations coupled with theoretical insights

The present work focuses on examining the corrosion inhibition activity of an aqueous green extract derived from peanut shell waste for carbon steel in 1 M HCl. The electrochemical tests evinced a notable inhibitory efficiency of the peanut shell extract (PSE). Total polyphenol and flavonoid content, as well as FT-IR analysis, were performed to explore the phytochemical abundance of the PSE, the results show the existence of polyphenol and flavonoid families in the aqueous extract of PSE. The electrochemical measurements PDP and EIS showed an optimum inhibition efficiency (IE) reaching 81% using 2 g/L of PSE at 293 K. The effect of temperature indicated that the mode of adsorption of PSE is physisorption. SEM-EDX analysis of the carbon steel surface texture was conducted to explore the PSE behavior at the surface. Based on Density Functional Theory (DFT) calculations at B3LYP/6-311 + G (d,p) level of theory, the anticorrosive effect of the main components of the aqueous green extract of peanut shells: Luteolin, (LTN) resveratrol (RVT) and p-hydroxybenzoic acid (HBA) was investigated, The HOMO and LUMO electron densities, as well as the molecular electrostatic potential maps, were used to identify the electron-rich and electron-poor regions. The most relevant global and local quantum chemical reactivity descriptors were also calculated and discussed. The results revealed that the inhibition efficiency of the investigated inhibitor molecules can be arranged as follows: RVT ≈ LTN ≫> HBA.

Exploration of one-dimensional hydrogen bonding organic framework (1D-HOF) and charge transfer dynamics in N’-benzylbenzohydrazide: A comprehensive structural and quantum computational investigation

This study presents a comprehensive structural analysis of N’-benzylbenzohydrazide (NBBH) using experimental and computational techniques, shedding light on its non-covalent interactions and charge transfer dynamics. Single crystal X-ray diffraction studies confirm the three-dimensional molecular structure with high precision, revealing an orthorhombic crystal system and non-planarity of the NBBH molecule. Supramolecular interactions, including hydrogen bonds and short intermolecular interactions, are investigated, forming the basis for the assembly of molecular entities into extensive frameworks. Hirshfeld surface analysis provides insights into the intermolecular interactions in the crystal system, with the visualization of hydrogen bonds and short contacts. Energy framework analysis further explores pairwise interaction energies, emphasizing the role of dispersive forces in stabilizing the crystal lattice. Density functional theory studies, including molecular orbital analysis and global chemical reactivity descriptors, offer a deeper understanding of the electronic structure, redox potential, and charge transfer properties of NBBH. Natural bond orbital analysis reveals the charge transfer mechanism within the 1D Hydrogen-Bonded Organic chain, highlighting hyperconjugative interactions contributing to the stabilization of the molecule. Non-covalent interaction analysis using the Reduced Density Gradient method visualizes intra and intermolecular interactions, providing valuable insights into the formation and stability of the 1D network chain in the crystal structure of NBBH. Reorganization energy is discussed in the context of electron and hole transfer processes, emphasizing its importance in understanding the charge transfer dynamics within the molecular framework. The observed inverse relationship between reorganization energy and charge mobility contributes a key insight into the stability and conductivity of the material. The electron charge density distribution analysis, provides a detailed spatial distribution of electrons within the NBBH molecule. The findings have implications for understanding the molecular properties and potential applications of NBBH in various fields.

A facile synthesis, characterization, DFT, ADMET and in-silico molecular docking analysis of novel 4-ethyl acridine-1,3,9 (2,4,10H)-trione

A novel synthetic reaction was employed to produce an acridine derivative of 4-ethyl acridine-1,3,9 (2,4,10H)-trione. The structural characterizations of the synthesized compound were confirmed through FT-IR, NMR 1H,13C, and GC-Mass spectral data. Furthermore, the DFT approaches were performed to the vibrational wavenumbers obtained through simulation with experimental wave numbers. The Vibrational Energy Distribution Analysis (VEDA) software is employed in FT-IR wave number for conducting potential energy decomposition (PED) analysis. DFT calculations were also applied to optimize the structural parameters and investigate Frontier molecular orbitals (FMOs), molecular electrostatic potentials, RDG studies, and global chemical reactivity descriptors, Natural bond orbital analysis and Non-linear optical properties were obtained for the title compound using the DFT method. Molecular docking studies were conducted to explore the binding mode mechanism of title compound and were evaluated for cancer-related proteins, specifically 4y72. Also, the synthesised compound was evaluated for Drug-likeness, and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties indicating favourable pharmacokinetic profiles with no observed signs of toxicity.

Spectroscopic Studies on Structurally Modified Anthraquinone Azo Hydrazone Tautomer: Theoretical and Experimental Approach.

A series of unique four mono-azo substituted anthraquinone analogue were synthesized by using the anthraquinone components in the diazo-coupling technique. The FT-IR, 1H NMR, and HRMS, data were used to confirm the structure of the molecules, and spectroscopic techniques like UV-Vis, and photoluminescence spectroscopy were employed to estimate the photophysical properties of the molecules. The molecular optimized geometry and frontier molecular orbitals were estimated using density functional theory. Further, global chemical reactivity descriptors parameter was theoretically estimated using the value of the highest occupied molecular orbit and lowest unoccupied molecular orbits. The anti-tubercular action of the synthesised dyes were also examined. The results of this biological activity showed that N-isopropyl aniline combined with anthraquinone N-isopropyl aniline had superior anti-tubercular activity when compared to Rifampicin as the standard. As per molecular docking studies, the synthesized compound Q1 showed excellent binding energy (-10.0kcal/mol) among all compounds against the 3ZXR Protein. These results agreed with our in-vitro anti-TB activity results.

Deciphering ethynyl single crystal for NLO applications: Synergistic studies on the structural, Hirshfeld surface, photophysical and DFT assessment

In this contribution, we have integrated multiple approaches in investigating the profiles and behaviour of simple ethynyl derivative, 1-[4-(4-(dimethylaminophenyl)ethynyl)phenyl]ethanone (4DME) tolane which is known to be integrated widely in molecular electronics as conjugated building block in functional molecules. Prepared via simplified aerobic Sonogashira cross-couping reaction, symmetrical chromophore of 4DME crystallizes in monoclinic with complex framework containing the space group of P21/n and includes four molecules within a unit cell. The fingerprint plots and Hirshfeld surface analyses demonstrate the presence of synergism between molecules supporting nonlinear optical response of the compound. It was shown that C⋯H contact (44.5 %) is the major contribution of intermolecular interaction executed by Hirshfeld surface area. The investigation on their spectroscopic, thermal analysis and density functional theory (DFT) analysis operating under B3LYP/6-31G (d,p) were conducted to determine the energies of the LUMO and HOMO level, NLO behaviour, intermolecular charge transport facilitated by global chemical reactivity descriptors, molecular electrostatic potentials (MEP) and hyperpolarizability analyses. From the simulated DFT calculation, it shows that 4DME has good polarizability properties with HOMO-LUMO energy gap of 3.89 eV. Calculated total first hyperpolarizability βtot of 4DME were 1261.40 × 10−30 esu which can be potentially applied as good nonlinear optical materials. The preliminary outcomes prove that this simple ethynyl derivative is capable of being used in optoelectronic industry as NLO-based products. A CW diode laser operating at 532 nm wavelength was used to perform the Z-scan measurements and 4DME showed an effective value of χ(3) in order of 10−6, indicating good nonlinear properties.

In-depth Hirschfeld Surface Analysis, Interaction Energy, Molecular Docking, and DFT Investigations of Electronic Properties of 2,4-dimethyl-1-nitrobenzene

Quantum-chemical calculations, molecular docking, and Hirshfeld surface analysis of a structure of 2,4-dimethyl-1-nitrobenzene constitute the main aspects of this work. The crystal structure of the title compound which is liquid at room temperature, was obtained by in situ cryo crystallization The crystal packing is stabilized by C5–H5…O2 and C7–H7C…N1 intermolecular hydrogen bonds. The analysis of the obtained results of the density functional theory calculations is in good agreement with the experimental data. The analysis of global chemical reactivity descriptors shows that the compound exhibits more stability and less reactivity at high polar media. Hirshfeld surface and 2D-fingerprint plots analysis shows that the H…H, O…H/H…O, C…C, and C…H/H…C contacts are the significant contributors stabilizing the crystal structure of 2,4-dimethyl-1-nitrobenzene. The RDG-NCI analysis of the molecule was performed to determine the non-covalent interactions present within the molecule. In addition, the compound under investigation presents a biological activity when it is docked into the protein (PDB ID: 4Y0S) with the binding energy system of -6.6 kcal/mol.

Synthesis, Thermal, DFT Calculations, HOMO-LUMO, MEP, and Molecular Docking Analysis of New Derivatives of Imidazolin-4-Ones

This work focuses on synthesizing new imidazolin-4-one derivatives (2a-c), akin to leucettamine B analogs, via microwave-assisted transamination reactions. This reaction was carried out between 3-alkyl-5-dimethylamino-2-thioxo-imidazolidin-4-one (1a-c) and aniline. The structural integrity of the synthesized compounds was confirmed using NMR and MS spectroscopy, and their configurations were validated through DFT calculations. Analyses encompassed molecular electrostatic potential, frontier molecular orbitals, HOMO-LUMO energies, energy band gap, and global chemical reactivity descriptors, providing comprehensive insights into their characteristics. The investigation extended to the biological domain, employing substance activity spectra prediction (PASS) and molecular docking with Autodock Vina4 program. Notably, this holistic assessment aimed to gauge the potential regulatory effect of the compounds on cholesterol. This integrated approach contributes to compound design understanding and potential applications, spanning drug design and broader biomedical contexts.

Study of different interactions in piperazine benzoate and its effect on biological properties: Experimental and theoretical approach

Piperazine benzoate (PPB), an antibacterial molecule, was synthesized and characterized using FT-IR, FT-Raman, UV, and NMR spectra as well as biological research. The optimized geometry of the molecule was performed using Gaussian'09w programme at B3LYP with 6–311G++(d,p) basis set. Hyper conjugative interaction σ(CH) → σ*(OH) enhances NH…O interaction and C-H…O interaction arises mainly from charge transfer between the molecules. The electronic transitions in the molecule were exhibited by comparing the UV–vis spectrum with the observed spectrum using the TD-DFT method in gaseous phase. FMO analysis, natural charge analysis, and global chemical reactivity descriptors methods were investigated. PPB is a soft molecule with significant polarizability and chemical reactivity because of its low molecular orbital energy gap. Normal coordinate analysis (NCA) was used to determine the detailed interpretation of the fundamental modes. The chemical shifts of the molecule were determined from the recorded 13C and 1H NMR spectra using the gauge independent atomic orbital (GIAO) method. Using NBO analysis, concerns related to molecular stability and bond strength have been presented. The topological properties were studied using MEP, ELF, and LOL maps. From AIM findings, the PPB is defined by two BCPs, one each for an ON…H and CO…H type hydrogen bond. Through RDG investigation, the interactions inside the PPB molecule were examined. The interaction areas in the molecular structure of PPB are confirmed by the RDG graph data. PPB's absorption rate was 78.18 percent. This figure led to the conclusion that PPB had the highest percentage of absorption. Bacterial proteins were used for molecular docking, and docking parameters were derived. Based on Lipinski's rule of five, drug similarity was determined, and the ADMET variables were also predicted.

Synthesis, Spectroscopic Characterization, DFT, and Molecular Docking Analysis of Some Salicylideneaniline Schiff Base Derivatives as Potential Antioxidant Compounds

This study explores the synthesis and characterization of three Schiff base compounds, namely N-(2-hydroxybenzylidene)-m-chloroaniline (1), N-(2-hydroxybenzylidene)-m-nitroaniline (2), and N-(2-hydroxybenzylidene)-m-methoxyaniline (3). Comprehensive spectroscopic analyses involving FT-IR, H1NMR, and UV-Vis were employed to elucidate their molecular structures. Theoretical calculations were conducted using the DFT/B3LYP method with the 6-311 + G (d, p) basis set, elucidating electronic transitions and providing comprehensive vibrational assignments. The study identifies key electronic features of these compounds by analyzing global chemical reactivity descriptors. Density functional theory (DFT) was employed to assess the ability of these compounds to scavenge free radicals, both in the gas phase and solvent environment, focusing on three primary mechanisms: hydrogen atom transfer (HAT), stepwise electron-transfer-proton transfer (ET-PT), and sequential proton-loss-electron transfer (SPLET). Additionally, the research explores drug-likeness properties and conducts molecular docking investigations against the ubiquinol cytochrome c reductase protein (UQCRB) to gain further insights into potential biological activities.

Studies of the Chemical Reactivity of a Series of Benzimidazolyl-Chalcone by Quantum Chemical Approaches

This theoretical chemical reactivity study was conducted using the Density Functional Theory (DFT) method at the B3LYP/6-311G(d,p) level of calculation. It involved a series of five (05) Benzimidazolyl-Chalcone (BZC) and allowed the prediction of the chemical reactivity of these compounds. The DFT global chemical reactivity descriptors (HOMO and LUMO energies, chemical hardness, energy, electronic chemical potential and electrophilicity) were examined to predict the relative stability and reactivity of BZCs. Thus BZC-4 which has a boundary orbital energy gap of ΔEgap = 3.650 eV is the most polarisable, most reactive, good nucleophile.and it is a soft molecule. The values of the global reactivity descriptors confirmed the high chemical reactivity of BZC-4. Local reactivity indices as well as dual descriptors were calculated to indicate the likely sites of electrophilic and nucleophilic attack of the different compounds studied. The analysis of the local indices and the dual descriptors revealed that the nitrogen heteroatom N13 is the preferential site of electrophilic attack and the carbon atom C1 should be the most reactive site with respect to a nucleophilic attack. the Hierarchical Ascending Classification analysis allowed us to group all five (5) compounds studied into three categories. The most active which are BZC-1 and BZC-5, the moderately active BZC-2, and the compounds BZC-3 and BZC-4, the least active. Moreover, this classification is consistent with the value of the Larvicide concentrations (LC100 (μg/mL)).
 Keywords : Benzimidazolyl-Chalcone (BZC), Global descriptors, Local descriptors, Dual descriptors

Crystal growth, experimental, theoretical investigation and molecular docking study of ammonium p-toluenesulfonate

Current study looked at theoretical and experimental studies of ammonium p-toluene sulfonate (AMPTS). The optimized structure was studied employing the density functional theory (DFT) approach and the basis set B3LYP/6–311 G (d,p). Strong agreement between Fourier Transform Raman and Fourier Transform Infrared data experimental findings has been demonstrated by DFT research. The computed UV–visible spectroscopic data and the previous published work on the titular material are found to be in line with each other. The charge transfer occurs in the AMPTS molecule, as evidenced by the computed energy gap of the HOMO-LUMO, DOS, and MEP surface. Our title molecule has an enhanced electrophilic character, as seen by the computed global chemical reactivity descriptors. The most important interactions, as determined by the Hirshfeld surface, are H…O/O…H, H…H, and C…H/H…C. Additionally, the presence of intermolecular interactions, such as hydrogen bonding interactions, was clearly shown by the non-covalent interaction via the reduced density gradient (NCI-RDG) research. In order to treat plant diseases, AMPTS ligand was molecularly docked with feruloyl esterase.

Structural and vibrational characterizations, DFT calculations, second harmonic generation, molecular docking studies on L–argininium 3,3-dimethylacrylate

This study is aimed to understand the structure, stability, and properties of L-argininium 3,3-dimethylacrylate (ADMA) crystals. These single crystals were cultivated through a solution growth method. The structure describes the orthorhombic crystal system with four molecules per unit cell, and crystallizes in a non-centrosymmetric (P212121) space group. A systematic structural analysis of ADMA was carried out using density functional theory (DFT) with a B3LYP/6-31+G* basis set to examine the intra/intermolecular type of bonding interactions, excitation energies, vibrations, and electrostatic interaction between the charged particles. The protonated L-argininium cation and dissociated 3,3-dimethylacrylate anion are joined via N–H⋯O hydrogen bonds with R22(8) to form an asymmetric unit of ADMA. The energy of interaction between l-arginine and 3,3-dimethylacrylic acid molecules was calculated to be 17.95 kcal mol−1 (75.09 kJ mol−1), leading to the formation of a 1:1 salt molecule. Additionally, the Density Functional Theory (DFT) calculations supported the assignment of vibrational bands. The calculated frontier molecular orbital energy gap 4.702 eV indicating the charge transport that happens between the cation and the anion. Furthermore, global chemical reactivity descriptors were calculated. The degree of second harmonic generation response of the orthorhombic phase of ADMA was found to be 0.22 relative to potassium dihydrogen phosphate. In addition, first-order hyperpolarization susceptibility calculations confirm the nonlinear optical activity of the ADMA crystal. The present study also focuses on the anti-breast cancer activity of ADMA using three breast cancer proteins (Protein Data Bank codes: 5NWH, 5NQR, and 1OQA) by molecular docking studies.

Synthesis, computational studies, and Hirshfeld surface analysis of 2H-chromen-2-one and imine derivatives

Some 2H-chromen-2-one and imine derivatives have been synthesized through a one-pot condensation of aldehydes, diethyl malonate, and amine compounds. The compounds obtained have been characterized using FTIR, NMR, GC-MS, and elemental analysis. The single-crystal X-ray structure of 3-[piperidine-1-carbonyl]-2H-chromen-2-one (2) has been presented. Compound 2, recrystallized in the monoclinic space C2/c (no. 15), a = 16.654(15) Å, b = 8.789(7) Å, c = 18.460(18) Å, β = 102.89(5)°, V = 2634(4) Å3, Z = 8, T = 296(2) K, μ(MoKα) = 0.091 mm-1, Dcalc = 1.298 g/cm3, 17626 reflections measured (4.528° ≤ 2Θ ≤ 57.446°), 3321 unique (Rint = 0.0313, Rsigma = 0.0257) which were used in all calculations. The final R1 was 0.0441 (I > 2σ(I)) and wR2 was 0.1329 (all data). The experimental bond lengths, bond angles, and other topological properties of compound 2 were compared with the DFT calculated results, the comparison showed good agreement with each other with varying level deviations. The energy levels of HOMO and LUMO, as well as the global chemical reactivity descriptors of representative compound 2, have been presented. A discussion of the Hirshfeld surface analysis of compound 2 has been carried out to provide insight into its structural properties.

Exploring the molecular spectroscopic and electronic characterization of nanocrystalline Metal-free phthalocyanine: a DFT investigation

The molecular structure optimization and harmonic vibrational frequencies of nanocrystalline metal-free phthalocyanine were investigated using the density functional theory (DFT) implemented in the Gaussian 09 program through B3LYP/6-311G basis set. Thermodynamic and non-linear optical (NLO) characteristics, total dipole moment, HOMO–LUMO energies, natural population analysis (NPA), and global chemical reactivity descriptors were examined. TD-DFT evaluations were used to interpret the electronic absorption. The experimental results and computed values match up adequately. An essential component of photovoltaic devices and the optimized HOMO–LUMO energy gap (2.16 eV) were estimated and compared with those obtained experimentally. The energy band model was used to check the probability of the transition type and estimate the values of energy gaps, which were found to be indirectly allowed. To provide a comprehensive picture for the characterization and determine the activation energy of the charge carriers, the DC electrical conductivity was also examined. It was revealed to have a value between 0.767 and 1.288 eV depending on the temperature range.

Exploring the inhibitory potential of novel piperidine-derivatives against main protease (Mpro) of SARS-CoV-2: A hybrid approach consisting of molecular docking, MD simulations and MMPBSA analysis

In the current study, a hybrid computational approach consisting of different computational methods to explore the molecular electronic structures, bioactivity and therapeutic potential of piperidine compounds against SARS-CoV-2. The quantum chemical methods are used to study electronic structures of designed derivatives, molecular docking methods are used to see the most potential docking interactions for main protease (MPro) of SARS-CoV-2 while molecular dynamic and MMPBSA analyses are performed in bulk water solvation process to mimic real protein like aqueous environment and effectiveness of docked complexes. We designed and optimized piperidine derivatives from experimentally known precursor using quantum chemical methods. The UV–Visible, IR, molecular orbitals, molecular electrostatic plots, and global chemical reactivity descriptors are carried out which illustrate that the designed compounds are kinetically stable and reactive. The results of MD simulations and binding free energy revealed that all the complex systems possess adequate dynamic stability, and flexibility based on their RMSD, RMSF, radius of gyration, and hydrogen bond analysis. The computed net binding free energy (ΔGbind) as calculated by MMPBSA method for the complexes showed the values of −4.29 kcal.mol−1 for P1, −5.52 kcal.mol−1 for P2, −6.12 kcal.mol−1 for P3, −6.35 kcal.mol−1 for P4, −5.19 kcal.mol−1 for P5, 3.09 kcal.mol−1 for P6, −6.78 kcal.mol−1 for P7, and −6.29 kcal.mol−1 for P8.The ADMET analysis further confirmed that none of among the designed ligands violates the Lipinski rule of five (RO5). The current comprehensive investigation predicts that all our designed compounds are recommended as prospective therapeutic drugs against Mpro of SARS-CoV-2 and it provokes the scientific community to further perform their in-vitro analysis.

Synthesis, biochemical characterization and molecular modeling studies of 5-(substituted benzylidene) pyrimidine-2,4,6-trione: Potential inhibitors of alkaline phosphatase

Among the several forms of homodimeric protein enzymes, alkaline phosphatases are the major enzymes that play a critical part in a variety of biological activities and are responsible for the removal of phosphates from a variety of molecules. The alkaline phosphatase expression has been reported to be higher in numerous multifactorial disorders/syndromes and in cancer patients, making it an intriguing target for therapeutic research. Because of the substantial structural similarity between intestinal alkaline phosphatases (IAPs) and tissue-nonspecific alkaline phosphatases (TNAPs), only a few selective inhibitors have been discovered. Barbiturates are a privileged class of heterocyclic compounds that have the potential to act as efficient phosphatase inhibitors. In this context, a new series of 5-(substituted benzylidene) pyrimidine-2,4,6-triones (3a-j) was devised and easily synthesized using a simple and environmentally friendly Knovenagel condensation process. The FT-IR, 1H-NMR, and 13C-NMR were used to characterize the synthesized barbiturates. Furthermore, the compounds were examined for their ability to inhibit calf-intestinal alkaline phosphatases (CIAP). All the tested compounds showed inhibition of CIAP, however compound 5-(4-(Dimethylamino)benzylidene) pyrimidine-2,4,6(1H,3H,5H)-trion (3f) was shown to be the most effective and best CIAP inhibitor, with an IC50 value of 0.29±0.02 µM. To test their stability and binding affinities within the active pocket of the CIAP, the structure activity relationship, molecular docking studies, and density function theory (DFTs) calculations were performed. The Global chemical reactivity descriptors were assessed through DFTs. Docking study indicated that the most active inhibitor (3f) exhibited significant interactions within the binding pockets of intestinal alkaline phosphatase. As a result, the screened barbiturates derivatives provided an excellent platform for the subsequent development of alkaline phosphatase inhibitors.A new series of 5-(substituted benzylidene) pyrimidine-2,4,6-triones (3a-j) was devised and easily synthesized using a simple and environmentally friendly Knovenagel condensation reaction. The FT-IR, 1H-NMR/13C-NMR were used to characterize the synthesized compounds. The compounds were then examined for their ability to inhibit the calf-intestinal alkaline phosphatases (CIAP). All the tested compounds showed inhibition of CIAP, however compound 5-(4-(Dimethylamino)benzylidene) pyrimidine-2,4,6(1H,3H,5H)-trion 3f was shown to be the most effective and best CIAP inhibitor, with an IC50 value of 0.29±0.02 µM. To test their stability and binding affinities within the active pocket of the CIAP target site, the structure activity relationship, molecular docking studies, and density function theory calculations were performed. Based on the results of the docking investigation, the most effective inhibitor 3f was found to have strong interactions within the binding pockets of intestinal alkaline phosphatase. Global chemical reactivity descriptors were assessed by using density functional calculation. From In vitro as well as computational studies, the derivatives of barbiturates that were screened proved to be a suitable basis for the subsequent research and development of alkaline phosphatase inhibitors.

Free radical scavenging activity of gallic acid toward various reactive oxygen, nitrogen, and sulfur species: a DFT approach

Gallic acid is a well-recognized naturally occurring compound possessing antioxidant activities. The free radical scavenging ability of gallic acid for fifty reactive species, such as oxygen, nitrogen, and sulfur-containing species, has been studied using the formal hydrogen atom transfer mechanism. The theoretical studies have been conducted in the gas phase and aqueous solution at M05-2X/6-311++G** level using the density functional theory (DFT) calculations. The relative damaging potential of all the reactive species has been compared by investigating their hydrogen atom and electron affinity. Furthermore, a comparison of their relative reactivity was made by evaluating several global chemical reactivity descriptors. Additionally, the feasibility of scavenging the species by gallic acid has been studied by computing the redox potentials and equilibrium constants for the overall process in the aqueous solution.

Investigating the New Schiff Base (E)-2-(((2-bromo-3-methylphenyl)imino)methyl)-4-methoxyphenol Using Synthesis, XRD, DFT, FTIR spectroscopy, Hirshfeld,

In this research, the title compound was synthesized and characterized using spectroscopic analyses like FTIR and XRD. The compoundand#39;s structure was optimized using Density Functional Theory (DFT) at B3LYP method with 6-311++G(d,p) basis set. The experimental parameters obtained by XRD were found to agree well with the theoretically calculated parameters. The title compound was studied using several methods, including FMOs, MEP, Hirshfeld surface analysis, 2D fingerprint plots, net charges, Electrophilicity-based Charge Transfer (ECT), Natural Bond Orbital analysis and global chemical reactivity descriptors.

Synthesis, Structural Characterization and Theoretical NLO Activity of N-(4-Acetyl-5-(4-(Nitro) Phenyl)-4,5-Dihydro-1,3,4-Thiadiazol-2-yl)-N-Phenyl Acetamide

The special properties of organic compounds are due to the polyvalence of the carbon atom. In this research, the organic single crystal of N-(4-acetyl −5-(4-(nitro) phenyl) −4,5-dihydro-1,3,4-thiadiazol-2-yl) -N-phenylacetamide (NTDZ) was successfully synthesized and crystallized in isopropanol by using slow evaporation solution growth method. FT-IR, 1H and 13C NMR spectroscopic techniques were used to characterize the presence of various functional groups in the NTDZ molecular structure. Single crystal X-ray data have been collected and used for the structural determination of NTDZ. The title crystal crystallized in the monoclinic space group P21/c, according to X-ray analysis. Besides, quantum chemical studies were carried out using the density functional theory calculation method. The theoretical and experimental geometrical parameters were compared indicating a good accordance between them. Moreover, surface shapes were displayed using 3D-Hirshfeld surface analysis, and 2D-fingerprint graphs were used to quantify the contributions of C–H…O and C–H…N intermolecular interactions. Furthermore, the vibration spectrum of the NTDZ is calculated and compared with that obtained by FT-IR spectroscopy, and the predicted vibration assignments are made according to the potential energy distribution (PED). The chemical shifts of 1H and 13C-NMR were calculated using the GIAO approximation and compared to experimental values. Using the TD-DFT method, the theoretical UV-Vis absorption spectrum was calculated in chloroform solvent to obtain the most important electronic transitions. Frontier molecular orbitals (HOMO and LUMO) indicate the charge transfer within the molecule. The global chemical reactivity descriptors (GCRD) were calculated. In addition, the MEP was also computed showing the functional groups responsible for building interactions with other molecules. Finally, the nonlinear optical behavior was investigated by the determination of the dipole moment (μ), the polarizability (α), and the first and second hyperpolarizabilities using the same level of theory. All of these findings suggest that the NTDZ crystal may be a viable candidate for NLO applications. Highlights New 1,3,4-thiadiazol derivative was synthesized. X-ray geometry was determined and confirmed by theoretical calculation. Electronic behavior was investigated by DFT and TD-DFT. NLO properties of the compound were also computed.

Synthesis, characterization and biological evaluation of novel 2-aminopridinium nicotinate invitro antifungal, insilico ADME and molecular docking studies

Prospective anti-fungal compound 2-amino pyridinium nicotinate (2APNA) was synthesized and characterized using FT-IR, FT-Raman and UV-visible analysis. To validate the molecular structure, a single X-ray diffraction study was performed. The structure of the molecule was optimized and the structural parameters are determined by DFT method with B3LYP/6-31G(d,p) basis set. The presence of functional groups in 2APNA crystal is confirmed by FT-IR and FT-Raman spectral analysis. On contrary, FMO analysis, global chemical reactivity descriptors and natural charge analysis were studied. Molecular stability and bond strength have been probe by executing NBO analysis. The Fukui and electrostatic potential plot analysis can provide information about the molecules electrophilic and nucleophilic locations. UV–Vis spectrum was predicted by TD-DFT method in gaseous phase and compared with the experimental spectrum for displaying the intricate electronic transitions in the compound. The interactions within the 2APNA molecule was investigated via RDG analysis. To investigate the ligand-protein interaction, a molecular docking simulation was used, whereas drug likeness and ADMET analysis was used to determine the biological characteristics of the title molecule. Antifungal testing was performed to investigate the compound's efficacy against fungicidal strains.