Electronic Absorption Spectra Research Articles

Incorporation of the 99TcO4- Anion within the Ag24(C≡CtBu)204+ Cluster Unveiling the Unique Shell-to-Core Charge Transfer.

We present the first example of an 99TcO4- anion entrapped within the cavity of a silver cluster, revealing an unprecedented photoinduced charge transfer phenomenon. [Ag24(C≡CtBu)20(99TcO4)]·(BF4)3 (denoted as 99TcO4-@Ag24) was successfully synthesized and structurally characterized. Single-crystal X-ray diffraction and Raman spectroscopy reveal that the tetrahedral structure of the 99TcO4- anion sustains significant symmetry breaking with weakened Tc-O bond strength under confinement within the Ag24(C≡CtBu)204+ cluster. Notably, 99TcO4-@Ag24 exhibits a broadband electronic absorption spectrum in the visible region, which was absent for the other 99TcO4--containing compounds. Density functional theory calculations elucidate that host-guest electrostatic interactions result in an electron polarization effect between the 99TcO4- anion core and the Ag24 cationic shell. The emergence of an absorption band in 99TcO4-@Ag24 is rationalized by intermolecular charge transfer from the Ag24 electronic states to the lowest unoccupied molecular orbitals of 99TcO4- instead of the intramolecular electron transition observed in other 99TcO4--containing compounds.

First-Principles Investigations of Novel Guanidine-Based Dyes.

In the pursuit of finding efficient D-π-A organic dyes as photosensitizers for dye-sensitized solar cells (DSSCs), first-principles calculations of guanidine-based dyes [A1-A18] were executed using density functional theory (DFT). The various electronic and optical properties of guanidine-based organic dyes with different D-π-A structural modifications were investigated. The structural modification of guanidine-based dyes largely affects the properties of molecules, such as excitation energies, the oscillator strength dipole moment, the transition dipole moment, and light-harvesting efficiencies. The energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) is responsible for the reduction and injection of electrons. Modification of the guanidine subunit by different structural modifications gave a range of HOMO-LUMO energy gaps. Chemical and optical characteristics of the dyes indicated prominent charge transfer and light-harvesting efficiencies. The wide electronic absorption spectra of these guanidine-based dyes computed by TD-DFT-B3LYP with 6-31G, 6-311G, and cc-PVDZ basis sets have been observed in the visible region of spectra due to the presence of chromophore groups of dye molecules. Better anchorage of dyes to the surface of TiO2 semiconductors helps in charge-transfer phenomena, and the results suggested that -COOH, -CN, and -NO2 proved to be proficient anchoring groups, making dyes very encouraging candidates for DSSCs. Molecular electrostatic potential explained the electrostatic potential of organic dyes, and IR spectrum and conformational analyses ensured the suitability of organic dyes for the fabrication of DSSCs.

Synthesis, Solvatochromic Studies, DFT Calculations, Characterization, and In Silico Molecular Docking Studies of Azo Dyes of 3‐Methyl‐1‐phenyl‐1H‐pyrazol‐5‐amine

AbstractIn this work, the four azo dyes (A1–A4) were synthesized using 5‐amino‐3‐methyl‐1‐phenyl pyrazole with four different coupling components by the conventional, simple diazo‐coupling method. These synthesized azo molecules were confirmed by various spectroscopic methods viz, FT‐IR spectra, HR‐MS spectra, 1H NMR spectra, and 13C NMR spectra. The electronic absorption and fluorescence spectra of synthesized azo compounds were recorded at room temperature, with different solvents. The DFT calculations were performed using 6‐311++G (d, p) basis set to evaluate the global reactive parameters of the synthesized azo dyes. The anti‐microbial activities were studied; the compound A1 exhibited a good antibacterial and anti‐fungal activities. The study of in silico molecular docking of the azo compounds revealed that all the compounds found to possess were extraordinary binding affinity as compared to the standards. The anti‐tuberculosis study was carried against mycobacterium tuberculosis and the results have shown that, the compound A2 showed good sensitivity to the studied azo compounds.

Reactivity and zinc affinity of dipyrromethenes as colorimetric sensors: structural and solvation effects

A wide range of dipyrromethenes (17 objects) with different nature, number, and attachment positions of alkyl, aryl, and meso-aza substituents was synthesized, and the effect of molecular structure features on their spectral properties was analyzed. It is shown that, chromophores absorb in a wide spectral range from ∼ 420 to ∼ 600 nm due to the structural modification of the dipyrromethene ligand backbone. Partially alkylated dipyrromethenes containing 4–5 methyl substituents absorb in the region from 421 to 436 nm. For fully alkylated dipyrromethenes, the band maximum position shifts to the region from 437 to 446 nm for ligands with 4,4′-substituents in the sequence: methyl, ethyl, propyl, butyl, amyl, hexyl, heptyl. The most significant spectral responses in the form of a red shift of 100 nm (in DMF) are observed when four methyl substituents in the 3,3′,5,5′-positions are replaced by phenyl groups. The replacement of the methine meso-spacer by a nitrogen atom leads to an additional red shift by another 70 nm. Particular attention is paid to the comparative analysis of the effect of structural factors on the coloristic and spectral responses of the complexation of dipyrromethene ligands with zinc(II) acetate and the stability of the resulting complexes [ZnL2], for which the lgKo values are varied from 6.4 to 10.9. The auxochromic action of Zn2+ cations shifts the band maxima of electronic absorption spectra to the long wavelength region by 20–76 nm relative to the spectra of the ligands. The highest complexation constant lgKo is 10.9 was obtained for the reaction of Zn(AcO)2 with hexamethylsubstituted dipyrromethene. Ligands with partially methylated pyrrole nuclei and extended alkyl and benzyl substituents form less stable complexes. The greatest effect of lowering the [ZnL2] stability is produced by the introduction of an electron-withdrawing aryl substituent into the meso-spacer of the dipyrromethene ligand (lgKo is 6.4).

DFT study of the spectroscopic behaviour of different iron(II)-terpyridine derivatives with application in DSSCs

Through a comprehensive computational analysis utilizing Density Functional Theory (DFT), we clarify the electronic structure and spectroscopic properties of modified iron(II)-terpyridine derivatives, with the aim of enhancing the efficiency of Dye-Sensitized Solar Cells (DSSCs). We optimized a series of nineteen iron(II)-terpyridine derivatives and related compounds in acetonitrile (MeCN) as the solvent using TDDFT, evaluating their potential as dyes for DSSCs. From the conducted computations on the optimized geometries of the nineteen [Fe(Ln)2]2+ complexes, containing substituted terpyridine and related ligands L1-L19, we determined the wavelengths (λ in nm), transition energy (E in eV), oscillator strength (f), type of transitions, excited state lifetime (τ), light harvesting efficiency (LHE), frontier orbital character and their energies (ELUMO/EHOMO), natural transition orbitals (NTOs), injection driving force of a dye (ΔGinject), and regeneration driving force of a dye (ΔGregenerate). Results show that the theoretically calculated values for assessing dye efficiency in a DSSC correlate with available experimental values. The UV–visible spectra of [Fe(Ln)2]2+ exhibited a peak above 500 nm (λmax) in the visible region, attributed to the ligand-to-metal charge transfer band (LMCT) in literature, and a significant absorbance peak at approximately 300 nm (λA,max) in the UV region. The M06-D3/CEP-121G method replicated all reported λmax and λA,max values with a mean absolute deviation (MAD) of 21 and 18 nm, respectively. Our findings underscore the connections between electronic modifications and absorption spectra, emphasizing their impact on the light-harvesting capabilities and overall performance of DSSCs. This research contributes to the advancement of fundamental principles governing the design and optimization of novel photovoltaic materials, facilitating the development of more efficient and sustainable solar energy technologies.

Growth, DFT, spectroscopic analysis, third-order NLO properties and optical limiting behavior of Bis(p-aminobenzoic acid-N) dichloro cadmium (II) (BPANDC) crystal

A new organic nonlinear optical crystal, Bis(p-aminobenzoic acid-N) dichloro cadmium (II) (BPANDC) has been grown by Slow Evaporation Solution Technique (SEST). The experiments were carried out to study the structural, optical, DFT and nonlinear optical properties of the grown crystals. The BPANDC crystal belongs to triclinic system with space group Pī with lattice parameters a = 6.359(4)Å, b = 7.509(11)Å, c = 17.263(7)Å, α= 94.50(2)˚, β=104.56(2)˚, γ=96.79(4)˚, and volume V = 787.20Å3. Using the TD-DFT method, the electronic absorption spectra of BPANDC was calculated in gas phase. The calculated FT-IR, FT-Raman spectrum, Molecular geometrical analysis, TD-DFT, HOMO–LUMO energy gap and Molecular electrostatic potential surface of BPANDC were calculated by DFT/ LANL2DZ basis set. The Z-scan analysis evidenced that the BPANDC exhibits sequential two-photon absorption induced reverse saturable absorption.

Spectroscopy of helium-tagged C60 anions

We present measurements of the electronic absorption spectrum of He-tagged buckminsterfullerene anions, C60−. Using a technique that allows for the efficient tagging of complex molecular anions with He, we achieve atomically resolved action spectra that provide an accurate determination of the gas-phase absorption spectrum in the near-infrared regime. In total we identify 27 absorption bands between 895 and 1057 nm. Published by the American Physical Society 2024

Ionic strength and phase systems influence nanotubular material functionality

We synthesized novel thiacyanine chromonic liquid crystals (CLCs) and structurally characterized using NMR and mass spectrometry. The impact of distinct substitution at the para position of aromatic counter anions, aliphatic counter ion chain length, and varied spacer parity of thiacyanine dyes on CLC formation is investigated. Liquid crystal properties of the synthesized dyes are characterized by polarizing optical microscopy (POM) and X-ray diffraction (XRD) studies. Dyes exhibit nematic (N), lamellar (Lα), columnar rectangular (Colr), and columnar oblique (Colob) CLCs at different concentrations in the water. Electronic absorption spectra reveal Scheibe aggregation in all the dyes. Cylicvoltametry studies confirm redox behaviour in TC-1a and TC-5e dyes. Chromonic LCs hybrid nano-materials are synthesized using sol–gel method. Scanning electron microscopy employed to confirm nano tubular fiber structure of the hybrid nanomaterilals..

Solvation model, Vibrational analysis, Electronic level, Non-Covalent interactions and Molecular docking investigations of 6-Chloro-2-(4-Aminophenyl)-1H-Benzimidazole

6-Chloro-2-(4-Aminophenyl)-1H-Benzimidazole compound were synthesized and characterized by SC-XRD, FT-IR, FT-Raman, UV–Vis, 1H NMR, and 13C NMR and analyzed with experimental data. The DFT approach with the B3LYP functional and 6-311++G(d,p) basis set was used to calculate the geometry parameters and wavenumbers of the title compound. Electronic absorption spectra and 1H–13C NMR studies have been computed in gas and solvents (dimethylsulfoxide, chloroform, and H2O) by using the TD-DFT and the IEFPCM solvation model. The HOMO-LUMO energy band gap has also been determined. To identify the electron localization density and weak interactions, the Multiwin-3.8 was subjected to a topological analysis and non-covalent interactions, including ELF, LOL, DORI and ED.Studies of donor–acceptor connections were performed using NBO analysis. To calculate contributions to the molecular orbitals, TDOS was determined. Molecular electrostatic potential (MEP) reveals the chemical reactivity sites for the reaction. The antibacterial activity of the compound has been assessed with a zone of inhibition by the well diffusion method using a panel of selected gram-positive Staphylococcus aureus (MTCC-3160), Enterococcus faecalis (MTCC-3159) and gram-negative Pseudomonas aeruginosa (MTCC-4030), Escherichia coli (MTCC-1667) bacterial strains that have shown better activity than the standard drug (Ciprofloxacin). Finally, molecular docking and pharmacokinetics have been agreed upon to understand the binding energy of the ligand–protein interaction.

Artificial-Intelligence-Enhanced On-the-Fly Simulation of Nonlinear Time-Resolved Spectra.

Time-resolved spectroscopy is an important tool for unraveling the minute details of structural changes in molecules of biological and technological significance. The nonlinear femtosecond signals detected for such systems must be interpreted, but it is a challenging task for which theoretical simulations are often indispensable. Accurate simulations of transient absorption or two-dimensional electronic spectra are, however, computationally very expensive, prohibiting the wider adoption of existing first-principles methods. Here, we report an artificial-intelligence-enhanced protocol to drastically reduce the computational cost of simulating nonlinear time-resolved electronic spectra, which makes such simulations affordable for polyatomic molecules of increasing size. The protocol is based on the doorway-window approach for the on-the-fly surface-hopping simulations. We show its applicability for the prototypical molecule of pyrazine for which it produces spectra with high precision with respect to ab initio reference while cutting the computational cost by at least 95% compared to pure first-principles simulations.

Synthesis and Characterization of Isostructural Th(IV) and U(IV) Pyridine Dipyrrolide Complexes.

A series of pyridine dipyrrolide actinide(IV) complexes, (MesPDPPh)AnCl2(THF) and An(MesPDPPh)2 (An = U, Th, where (MesPDPPh) is the doubly deprotonated form of 2,6-bis(5-(2,4,6-trimethylphenyl)-3-phenyl-1H-pyrrol-2-yl)pyridine), have been prepared. Characterization of all four complexes has been performed through a combination of solid- and solution-state methods, including elemental analysis, single crystal X-ray diffraction, and electronic absorption and nuclear magnetic resonance spectroscopies. Collectively, these data confirm the formation of the mono- and bis-ligated species. Time-dependent density functional theory has been performed on all four An(IV) complexes, providing insight into the nature of electronic transitions that are observed in the electronic absorption spectra of these compounds. Room temperature, solution-state luminescence of the actinide complexes is presented. Both Th(IV) derivatives exhibit strong photoluminescence; in contrast, the U(IV) species are nonemissive.

Synthesis, Theoretical and Experimental Investigation of Electronic Properties of New Fluoranthenyl-Based Compounds for OLEDs Applications.

Three novel conjugated molecules have been synthesized: 2-(fluoranthen-3-yliminomethyl)-3,4-ethylenedioxythio-phene (EIF), 2-(fluoranthen-3-yliminomethyl) thiophene (TIF), and 2-(fluoranthen-3-yliminomethyl) fluorene (FIF). Optical properties were obtained from electronic absorption and emission spectra in DMSO solution. The solvatochromic properties of the molecules have been studied in different solvents. Electrochemical properties were studied by cyclic voltammetry in a Bu4NBF4 (0.1 M)/MeCN organic solution. As part of investigations to explain the nature of electronic transition process, we have performed geometry optimization of both the ground and the vertical excitation states, using the DFT B3LYP/6-311G (d, p) and TD-DFT (CPCM)/B3LYP/6-311G (d, p) approaches, respectively. Theoretical calculations closely match the experimental findings. Results show that EIF, TIF and FIF are potential candidates to be used as electron transport layer in Organic Light-Emitting Diodes (OLEDs).

Triply Bonded Pancake π-Dimers Stabilized by Tetravalent Actinides.

Aromatic π-stacking is a weakly attractive, noncovalent interaction often found in biological macromolecules and synthetic supramolecular chemistry. The weak nondirectional nature of π-stacking can present challenges in the design of materials owing to their weak, nondirectional nature. However, when aromatic π-systems contain an unpaired electron, stronger attraction involving face-to-face π-orbital overlap is possible, resulting in covalent so-called "pancake" bonds. Two-electron, multicenter single pancake bonds are well known, whereas four-electron double pancake bonds are rare. Higher-order pancake bonds have been predicted, but experimental systems are unknown. Here, we show that six-electron triple pancake bonds can be synthesized by a 3-fold reduction of hexaazatrinaphthylene (HAN) and subsequent stacking of the [HAN]3- triradicals. Our analysis reveals a multicenter covalent triple pancake bond consisting of a σ-orbital and two equivalent π-orbitals. An electrostatic stabilizing role is established for the tetravalent thorium and uranium ions in these systems. We also show that the electronic absorption spectrum of the triple pancake bonds closely matches computational predictions, providing experimental verification of these unique interactions. The discovery of conductivity in thin films of triply bonded π-dimers presents new opportunities for the discovery of single-component molecular conductors and other spin-based molecular materials.

Crystal and Molecular Structure of The Mixed-Metal Manganese(II) and Cobalt(II) Maleate Complex: [CoхMn1-x(OOCCH=CHCOO).(H2O)2

For the first time, by the interaction of cobalt maleate tetrahydrate with Mn(II) acetate, a polymeric polynuclear mixed-metal maleate complex of manganese(II) and cobalt(II) was obtained: [CoхMn1-x(OOCCH=CHCOO).(H2O)2]n. The composition and structure of the resulting complexes were studied by IR spectroscopy, UV-Vis spectroscopy, EPR, and elemental and thermogravimetric analysis. The crystal structure of the complex was established by X-ray diffraction. The results of X-ray diffraction analysis showed that maleic acid dianions coordinate with Mn(II) and Co(II) ions in the bidentate bridging form, forming seven-membered chelate rings with manganese and cobalt ions. Each metal ion achieves octahedral symmetry with coordination from two oxygen atoms of two water molecules and two bridging oxygen atoms of the maleate ligands of neighboring complex molecules. The electronic absorption spectra show the absorption band at 965 nm, which should be attributed to the Mn(II) complex. The band at 516 nm refers to the cobalt complex. In the EPR spectrum, a wide single band with g = 2.031 is observed, indicating an electronic exchange interaction between Mn(II) and Co(II) ions. The presence of two metal ions in the complex was also confirmed by cyclic voltammetry. The voltammograms clearly show two reduction waves related to the two-electron reduction of Co2+ (Ec= -0.69 V) and Mn2+ (Ec= -0.985 V) ions.

A simple vitamin B6-based fluorescent chemosensor for selective and sensitive Al3+ recognition in water: A spectral and DFT study

This paper describes the development and characterization of a hydrazone-type chemosensor for the detection of Al3+ ions. Hydrazone is based on pyridoxal 5′-phosphate and pyrazine-2-carbohydrazide and exhibits a blue emissive turn-on response upon binding to Al3+. The aggregation-induced emission enhancement phenomenon of the sensor and its Al3+ complex was investigated in mixed DMSO/H2O solvents. The sensor is capable of detecting extremely low levels of Al3+ ions (8 nM) in almost pure water, making it suitable for analyzing water with good ion recovery. Quantum chemical calculations were used to optimize the structure and electron absorption spectra of the sensor and its Al complex. The chemosensor has low toxicity levels (up to 50 μM) on tumor and non-tumor cell lines, which makes it a potential candidate for bioimaging use. This study provides valuable insights into the development of fluorescence sensors for precise recognition of metal ions.

Π SPACER EFFECT IN BENZIMIDAZOLE- QUINOLINE DONOR CONFIGURATION TO EXPLORE VISIBLE PHOTON ABSORPTION FOR DYE-SENSITIZED SOLAR CELLS

In this study, we have considered a range of metal-free organic dyes with benzimidazole incorporated quinoline donors (BZQ) were designed with the configuration of Donor-Donor-π spacer-Acceptor (D-D-π-A). The impact of various π-spacer groups on their performance in dye-sensitized solar cells (DSSCs) was analyzed. The utilization of density functional theory (DFT) and time-dependent DFT (TD-DFT) methods has been employed in the examination of various aspects of electronic and absorption properties. The electronic absorption spectrum exhibits a red shift when the π spacer is increased, at the same time the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) was reduced. Theoretical calculations of these dyes demonstrated that altering the π-spacer group can result in several beneficial effects on the photovoltaic performance.

A Theoretical Perspective on the Photochemistry of Boron-Nitrogen Lewis Adducts.

Boron-Nitrogen (B-N) Lewis adducts form a versatile family of compounds with numerous applications in functional molecules. Despite the growing interest in this family of compounds for optoelectronic applications, little is currently known about their photophysics and photochemistry. Even the electronic absorption spectrum of ammonia borane, the textbook example of a B-N Lewis adduct, is unavailable. Given the versatility of the light-induced processes exhibited by these molecules, we propose in this work a detailed theoretical study of the photochemistry and photophysics of simple B-N Lewis adducts. We used advanced techniques in computational photochemistry to identify and characterize the possible photochemical pathways followed by ammonia borane and extended this knowledge to the substituted B-N Lewis adducts pyridine-borane and pyridine-boric acid. The photochemistry observed for this series of molecules allows us to extract qualitative rules to rationalize the light-induced behavior of more complex B-N-containing molecules.

Supramolecular structure, Hirshfeld surface analysis, optical study and DFT calculations of a new chlorostannate(II) hybrid material

This paper reports the synthesis and characterization of a new chlorostannate(II) hybrid material, 2(C4H4FN3O).SnCl6.2(H2O), 1. The structure studied by single crystal X-ray diffraction reveals a zero-dimensional (0D) [SnCl6]2− octahedra surrounded by protonated Flucytosine cations (C4H4FN3O)+. The molecular packing is maintained stable via hydrogen bonds N/C/OH···Cl, and NH···O hydrogen bonds, and Cl/F···π interactions. Hirshfeld surface analysis showed that the most significant contacts in crystal packing are H···Cl/Cl···H interactions (41.2 %), H···O/O···H interactions (11 %) and N···Cl/Cl···N interactions (10.4 %) interactions, respectively. The band gap energy of the material was measured to be 3.6 eV, indicating the semiconductor behavior of the material. The theoretical calculations were carried out using DFT and TD-DFT methods to appraise the molecular geometry, electronic absorption spectra, frontier molecular orbitals (FOMs), and global reactivity descriptors. Calculations reveal that the energy gap (Eg) and other chemical reactivity descriptors are primarily linked to the inorganic anion, and the organic cation, reflecting their importance in the activity and the antioxidant activity.

Competition between Cu-Br semi-coordinate bond and C-H∙∙∙Br, C-H∙∙∙S and S∙∙∙S interactions; new two thioalkylazothiophenol (SNS) copper (II) dimers [Cu(L)(µ-Br)

Two new copper dimers [Cu(L)(µ-Br)]2, HL = 2(RS)C6H4N = NC(COCH3)-SC6H5, where R = CH3 (1), C6H5 (2) were synthesized and characterized using a variety of physicochemical methods, including single crystal X-ray diffraction. The molecular structures of the two binuclear copper(II) complexes show that Cu∙∙∙Cu inter-nuclei distances are 3.662 \\AA and 3.392 \\AA in 1 and 2, respectively. Structural analysis of the two dimers supported by QTAIM analysis of electron density indicates the presence of competition between Cu∙∙∙Br semi-coordinate bond and CH∙∙∙Br and CH∙∙∙S hydrogen bonding interactions and S∙∙∙S chalcogen bonding interactions. In complex 1, CH∙∙∙Br and CH∙∙∙S hydrogen bonding interactions exist, in contrast, they are absent in 2. Cu∙∙∙Br semi-coordinate bonds are stronger in 2 as indicated by Cu∙∙∙Br bond distances; Cu∙∙∙Br bond distances are 2.955 and 2.858 Å in 1 and 2.746 Å in 2. There are two weaker S∙∙∙S interactions in 2 and one stronger interaction in 1 as indicated by S∙∙∙S interatomic distances. The two copper dimers and their ligands exhibited good anticancer efficacy against breast (MCF-7), lung (HCT115), and colon human (A549) cancer cell lines. Complex 1 demonstrated strong cancer cell death compared to complex 2. Additionally, the complexes exhibited higher activity than the ligands. Dimer 2 exhibits two quasi-reversible one-electron reduction waves at −0.05 V and −0.37 V. The comproportionating constant for forming the Cu(I/II) mixed-valence complex was 2.57 × 105. The absence of Intervalence transfer (IT) bands in the electronic absorption spectrum for the mixed-valence complex suggested that a single unpaired electron is localized on one copper center.

Tailoring the Structural and Optical Properties of Cerium Oxide Nanoparticles Prepared by an Ecofriendly Green Route Using Plant Extracts.

The present study explores an environmentally friendly green approach to obtain cerium oxide nanoparticles via a biomediated route using Mellisa officinalis and Hypericum perforatum plant extracts as reducing agents. The as-prepared nanoparticles were studied for their structural and morphological characteristics using XRD diffractometry, scanning electron microscopy, Raman, fluorescence and electronic absorption spectra, and X-ray photoelectron spectroscopy (XPS). The XRD pattern has shown the centered fluorite crystal structure of cerium oxide nanoparticles with average crystallite size below 10 nm. These observations were in agreement with the STEM data. The cubic fluorite structure of the cerium oxide nanoparticles was confirmed by the vibrational mode around 462 cm-1 due to the Ce-08 unit. The optical band gap was estimated from UV-Vis reflectance spectra, which was found to decrease from 3.24 eV to 2.98 eV. A higher specific area was determined for the sample using M. officinalis aqueous extract. The EDX data indicated that only cerium and oxygen are present in the green synthesized nanoparticles.