Indian Journal of Chemistry (IJC)

DFT, WAVEFUNCTION AND TOXICITY ANALYSES OF MEGAZOL

Jebasingh, DANISH, Balasankar, Abiya, JEYA SHEELA, Darwin, winfred jebaraj — Tue, 24 Feb 2026 00:00:00 +0530

Megazol is a drug molecule used to treat acid-related diseases of the stomach. The B3LYP/6-311++G(d,p) level of theoretical calculations frequently employ Gaussian 16W software. Electronic structure analysis, FMO, NBO, MEP, Mulliken charge, vibrational frequency analyses, and electronic excitation determination through the IEFPCM model in various solvents are determined. NBO analysis explains that this is a stable molecule. By using Multiwfn 3.8 software, NCI, a shaded surface map, and hole electron interaction (HEI) with inter-fragment charge transfer analyses are determined. In the S6 excited state, electrons can move across p-linkers from an electron donor to an electron acceptor, according to HEI analysis. Heat maps are generated and discussed for the lowest six excitation states. Simulated scanning tunneling microscope analysis is also performed. Using the Shermo software, the impact of temperature on S, CV and CP is also ascertained. Theoretical UV-Vis and IR are discussed. The toxicity of the molecule is explained.

Synthesis, characterization and catalytic application of a coordination compound of cobalt(II) based on 2,6-pydc and TMDP for degradation of dyes under dark

Arunendu Mondal, Aieshri Swargiary, Tanmoy Kumar Ghosh, Anamika Kalita Deka — Tue, 24 Feb 2026 00:00:00 +0530

A cobalt(II) coordination polymer of 2,6-pyridinedicarboxylic (2,6-pydc) and 4,4′-trimethylenedipyridine (4,4′-TMDP) has been resynthesized by new synthetic method. The polymer is then characterized through single crystal XRD (SC-XRD) analysis. Variety of other techniques such as elemental analysis, TGA, fluorescence spectroscopy, UV-Vis spectroscopy, FTIR spectroscopy and magnetic study have been employed for further characterization. This coordination polymer has been explored as a catalyst for degradation of methyl orange (MO) and congo red (CR) in an aqueous medium with the reducing agent sodium borohydride (NaBH₄) under dark. Surprisingly, it is observed 96.41% and 97.22% degradation of MO and CR dyes within 8 and 10 minutes with rate constants 0.491min^-1 and 0.264min^-1 respectively.

New Fused Imidazo-Pyrimidine and Imidazo-Purine Derived From Maleimide and Nucleobases: One Pot Synthesis, Structure Elucidation, Antioxidant and Antimicrobial Evaluation

Rabia Youmbai, Nawal Khier, Mohamed DEHAMCHIA, Samir Bayou, Zine Régaïnia — Tue, 24 Feb 2026 00:00:00 +0530

A series of novel quinoxalinones, (2,5-dioxoimidazo[1,2-f]pyrimidin-3-yl)acetamide, 8-oxo-3H-imidazo[1,2-g]purin-7-yl)acetamide, and 4,7-dioxo-3H-imidazo[2,1-e]purin-8-yl)acetamide, were synthesized by reaction of maleimide with substituted orthophenylenediamine or nucleobases. The analytical methods such as FT-IR, ¹H and ¹³C NMR spectroscopy, mass spectrometry, and microanalyses (C, H, N) were utilized to elucidate the structures of the target compounds. These products were tested for their ability to scavenge DPPH^•(1,1-diphenyl-1-picrylhydrazyl) and ABTS^+•(2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) free radicals, as well as for their total antioxidant capacity (TAC). Additionally, antimicrobial activity was screened against four bacterial strains and fungi using the well diffusion method. The results demonstrated that quinoxalinone 1f exhibited potent free radical scavenging activities against DPPH and ABTS radicals, with IC₅₀ values of 1.67 μg mL^-1 and 20.76 μg mL^-1, respectively, compared to the standard antioxidant ascorbic acid (IC₅₀ values of 2.82 and 74.22 μg mL^-1, respectively). Compound 1f also displayed the highest TAC with a value of 1303 mg (AAE)/g of dry compound. Furthermore, (2,5-dioxoimidazo[1,2-f]pyrimidin-3-yl)acetamide (2a) demonstrated superior antioxidant activity against ABTS radical, with an IC₅₀ value of 73.89 μg mL^-1, which is lower than that of the ascorbic acid (74.22 μg mL^-1). The antimicrobial assay revealed that compound 1f exhibited potent inhibitory effects against all tested bacterial and fungal strains.

Research Article Reactions of polyhomofunctional organic compounds: 3: Kinetics of hydrolysis of ethylene bridged salicylaldimine Schiff base and its mononuclear copper (II) complex

Suryanarayana Raju Sivangi, Ramachandraiah Allikayala — Tue, 24 Feb 2026 00:00:00 +0530

Kinetic studies of hydrolysis of the two isochemical azomethine sites present in 1,2-bis(salicylidinimino)ethelene (1) abbreviated as EDA -Sal and one of its novel mononuclear copper (II) complex abbreviated as Cu(EDA - Sal) (2) have been studied in the varied pH range 1-12, and at different temperatures. The investigations indicate that based on pH, the aliquot (1) exists in several acid - base forms. The acid-base equilibrium and resonace effects have been found to be responsible for near simultaneous hydrlysis of azomethine sites present in the molecules.The repetitive spectral profiles of both the selected compunds reveal that the kinetic mixture exhibit isosbestic points in entire pH range of study, indicating the involvement of only two absorbing species throughout the reaction path. The hydrolysis follows pseudo - first order kinetics in both schiff base and its corresponding complex. Intersetingly, except in acidic range, the complex is found to be stable. the difference in rate of hydrolysis of (2) from that of (1) and the possible influencing factors are discussed. By Arrhenius and Eyring methods activation energy E_aand other thermodynamic parametres such as DH^#, DG^# and DS^# are evaluted.

Keywords: EDA -Sal; Cu(EDA – Sal); hydrolysis; isosbesticity, Thermodynamic Parameters

DFT study on the synergistic effect of antioxidant and lipid solubility of catechins with structural modification

Yimeng Yang, Rui tong Li, Zhiyao Li, Lin Tu, Yixi Bao, Yuanxue Yi — Tue, 24 Feb 2026 00:00:00 +0530

With the aid of density functional theory(DFT), the optimized structures of catechins and their derivatives were conducted. The synergistic effect of antioxidant and lipid solubility was also explored with the analysis of the thermodynamics enthalpies of the hydrogen abstraction reaction with DPPH and the spin densities of radical products. It is concluded that the structure modifying on the phenolic hydroxyl site of EGCG results in the pronounced electron delocalization and the enhancement of product free radical stability, leading to a significant improvement in antioxidant activity. Furthermore, the structure modification significantly reduce molecular polarity and enhance the lipid solubility of catechins and their derivatives, resulting in a synergistic effect between antioxidant activity and lipid solubility. On this basis, the effects of solvent polarity differences on the antioxidant activity and lipid solubility of catechins and their derivatives were analyzed. It suggested that differences in solvent polarity primarily influence the relative strength of antioxidant activity and lipid solubility at different sites, but did not alter the highest activity sites and the positive impact of structural modification on both antioxidant and lipid solubility.

THE Comparative Study of Nanostructured 3d and 4d Transition Metal Oxides (Mn₂O₃ and TiO₂) for Energy, Environmental, and Biomedical Applications: Synthesis, Characterization, and Future Perspectives

Gajendra Singh Lodhi Gajendra Singh Lodhi, Dr Jyoti Sharma, Dr Laxman Singh — Tue, 24 Feb 2026 00:00:00 +0530

This comparative study investigates the synthesis and characterization of Mn₂O₃ and TiO₂ nanoparticles using auto-combustion and sol-gel methods, respectively. The structural, morphological, and compositional properties of both nanoparticles were analyzed using X-ray diffraction (XRD), Fourier-transform infrared (FTIR) spectroscopy, scanning electron microscopy (SEM), and energy-dispersive X-ray (EDX) spectroscopy. The XRD analysis revealed distinct crystal structures, with Mn₂O₃ exhibiting a cubic structure (space group la3 ̅, lattice parameter a = 9.410086 Å) and TiO₂ displaying a tetragonal anatase phase (space group I41/amd, lattice parameters a = b = 3.771 Å and c = 9.43 Å). The average crystallite size of Mn₂O₃ nanoparticles was estimated to be approximately 30 ± 5 nm using the Debye-Scherrer equation, whereas the Williamson-Hall plot revealed a crystallite size of 75 ± 5 nm and lattice micro-strain of 0.00181. In contrast, TiO₂ nanoparticles exhibited irregular and spherical shapes with clumped distribution, having average grain sizes of 0.54 µm and 0.31 µm under 10,000X and 5,000X magnifications, respectively. EDX analysis detected the presence of Ti, O, and a small amount of S impurities in TiO₂ nanoparticles. The comparative analysis highlights the differences in structural, morphological, and compositional properties between Mn₂O₃ and TiO₂ nanoparticles, which can significantly impact their potential applications in various fields, including energy storage, catalysis, and biomedicine. This study provides valuable insights into the synthesis and characterization of these nanoparticles, paving the way for further research and development.

Research Article Reactions of polyhomofunctional organic compounds: 5: Kinetics of N-oxide - N-hydroxide tautomerism in a novel class of triazine-1-oxides

Suryanarayana Raju Sivangi, Professor — Tue, 24 Feb 2026 00:00:00 +0530

Triazine-1-oxides are one among the well classes of fungicides. Abundant reports are available on the functioality of these comounds. These compounds are found feared because of their certain impact as they are most potential carcinogens. The coordination chemistry of triazine-1-oxides has ben well reported. It was well argued that the monofunctional analogues of the triazine-1-oxides engaged in tautomerism. The metabolic conversion of these comopunds in to safe products assume greater importance from agricultural and medicinal points of view and hence the hydrolysis of these compounds assumed of greater importance. Herein, we report the kinetics of hydrolysis of two isochemical triazine-1-oxide sites of a series of 3,3’-disubstituted 4,4’-bis(3-alkyltriazine-3-oxide)biphenyls ( 1 ) abbreviated as
R-triaz-bp-X investigated at different concentrations of acids and at different temperatures. The studies reveal that the two triazine-1-oxide sites undergo N-oxide - N-hydroxyde tautomerism which is first order in
[ R-triaz-bp-X ] and no dissociation at any of the reaction sites has been identified. Linear regression best fits of the kinetic plots are used to determine the rate constants of the reactions. The activation energy values and other thermodynamic parameters of the hydrolysis of
R-triaz-bp-X have been evaluated by Arrhenius plots and Eyring equation.

Synthesis and Structural Studies of Mn(II) and Zn(II) Thiazole–Schiff Base Complexes with Catalytic Application in Benzyl Alcohol Oxidation

Jyoti Sharma, gurdeep sangwan, Sonu Prasad, vikas Rathod — Tue, 24 Feb 2026 00:00:00 +0530

Manganese(II) and zinc(II) Schiff base complexes derived from salicylaldehyde and ethyl 2-(2-amino-1,3-thiazol-4-yl)acetate were synthesized and characterized using elemental analyses, IR and UV–Vis spectroscopy. Their catalytic activities were assessed for the selective oxidation of benzyl alcohol employing hydrogen peroxide as a green oxidant under mild conditions. The gas chromatographic study identified benzaldehyde as the primary product, while benzoic acid and benzyl benzoate as minor by-products. The manganese complex exhibited the superior catalytic activity, (approximately 95% selectivity) due to its redox versatility and enhanced electron-transfer capability. The study demonstrated that optimization of parameters such as reaction time, temperature, H₂O₂ concentration, catalyst loading, and catalyst type significantly influenced both selectivity and conversion. With a selectivity of approximately 95%, this reaction is particularly promising for industrial applications in benzyl alcohol oxidation using environmentally benign catalysts.

The Synthesis and spectral studies of some bio-active aryl bis-enones

Thirunarayanan G — Tue, 24 Feb 2026 00:00:00 +0530

Seven series of bis-chalcones were synthesized via the Claisen–Schmidt condensation between various aromatic aldehydes and ketones under conventional heating conditions, utilizing nano fly ash-supported H₃PO₄ as a catalyst in an ethanol medium. The reaction afforded yields exceeding 60%. The resulting bis-chalcones were characterized based on their physical properties, elemental (micro) analyses, and spectroscopic data. The characteristic infrared absorption frequencies (ν, cm⁻¹) corresponding to C=O and νC=C (vinyl) groups, along with the NMR chemical shifts (δ, ppm) of vinyl protons, carbons, and carbonyl carbons in the bis-enones, were correlated using Hammett substituent constants (σ, σ⁺, σ_I, σ_R), field (F) and resonance (R) parameters, as well as Swain–Lupton constants through single and multiple regression analyses. The statistical results were used to establish quantitative structure–activity relationships (QSAR) for the substituent effects. Molecular docking studies were further performed to evaluate the protein–ligand interactions of the synthesized bis-chalcones with a target protein. The in vitro antimicrobial potential of compounds (8–13) was determined using the Bauer–Kirby disc diffusion assay, while their antimalarial efficacy was assessed against Plasmodium falciparum.

Green Synthesis of Zinc Oxide Nanoparticles: Exploring Catalytic and Antibacterial Potentials

Nakoshi Patil, D. Gaikwad, S. Shinde, S. D. Ghatage, K. A. Undale — Tue, 24 Feb 2026 00:00:00 +0530

ABSTRACT

The design a nano-catalytic system by using green route has been a significant challenge to researchers. Recently the biosynthesized metal, and metal oxide nanoparticles are used as heterocyclic and recyclable catalyst in the areas of organic catalysis. Notably, the extract derived from Thevetia peruviana (T. peruviana) flowers was employed in Zinc Oxide nanoparticles (ZnO NPs) synthesis. Phytochemicals present in T. peruviana flowers act as a stabilizing agent and ZnSO₄.5H₂O is used as a precursor for the synthesis of ZnO NPs. The structural and optical properties of the green synthesized ZnO NPs were studied using UV–Visible spectrum, Fourier Transform Infrared Spectroscopy (FT-IR), X-ray diffraction (XRD), Field Emission-Scanning Electron Microscopy (FE-SEM), EDX, High Resolution-Transmission Electron Microscope (HR-TEM) and Selected Area Diffraction (SAED). The significant antibacterial activity of ZnO NPs was checked against pathogenic bacterial strains namely Gram⁺ve bacteria (Staphylococcus aureus) and Gram^–ve bacteria (Escherichia coli) and concluded that the ZnO NPs have a good ability to resist microbes. Furthermore, the synthesis of Xanthene with excellent yield using ZnO NPs as a catalyst in aqueous media at room temperature is reported.