Quantum computational investigation into the optoelectronic and NLO properties of C8H8O3.C3H7NO2 single crystal

Journal of Molecular Structure, Год журнала: 2025, Номер 1319, С. 139488 - 139488

Опубликована: Янв. 1, 2025

Язык: Английский

---

Physico-Chemical Study of Mn(II), Co(II), Cu(II), Cr(III), and Pd(II) Complexes with Schiff-Base and Aminopyrimidyl Derivatives and Anti-Cancer, Antioxidant, Antimicrobial Applications

Molecules, Год журнала: 2023, Номер 28(6), С. 2555 - 2555

Опубликована: Март 11, 2023

A new class of biologically active mineral complexes was synthesized by reacting the following metal salts: MnCl2·4H2O, CoCl2·6H2O, CuCl2·2H2O, CrCl3·6H2O, and PdCl2 respectively with 2-amino-4,6-dimethyl pyrimidine (ADMPY) Schiff's base resulting from condensation reaction between benzaldehyde p-phenylenediamine 2-hydroxy-1-naphthaldehyde as ligands have been characterized on basis their CHN, thermal analysis, XRD, SEM magnetic measurements along FT-IR UV-vis spectra. The scanning electron microscope calculations powder XRD data indicate nano-sized nature prepared (average size 32-88 nm). spectral confirmed coordinated ligand (HL) via a nitrogen atom an azomethine group (-C=N-) phenolic -OH NH2-ADMPY ions. An octahedral geometry for all has proposed based electronic except Pd(II) complex, which tetrahedral geometry. Molecular modeling performed Cu(II) complex using density functional method DFT/B3LYP to study structures frontier molecular orbitals (HOMO LUMO). antioxidant studied 2,2-diphenyl-1-picrylhydrazyl (DPPH)-free radical-scavenging assays. were tested in vitro anticancer activities against two cancer lines A-549 MRC-5 cells. showed highest cytotoxicity effect, comparable that other cis-platinum-based drugs. significant activity fungi bacteria.

Язык: Английский

---

Antihypotensive potency of p-synephrine: Spectral analysis, molecular properties and molecular docking investigation

Journal of Molecular Structure, Год журнала: 2022, Номер 1273, С. 134233 - 134233

Опубликована: Окт. 14, 2022

Язык: Английский

---

Spectroscopic, structural, and intermolecular interactions of 4-(2-hydroxy-3-methoxybenzylideneamino)-N-(5-methylisoxazol-3-yl)benzenesulfonamide enol-imine and keto-amine isomers

Journal of Molecular Structure, Год журнала: 2023, Номер 1279, С. 134978 - 134978

Опубликована: Янв. 15, 2023

Язык: Английский

---

Synthesis, crystal growth, crystal structure, optical, thermal and NLO studies of Vanillin −3,5-Dinitrosalicylic acid (VDNS)-A novel organic material

Optics & Laser Technology, Год журнала: 2023, Номер 164, С. 109512 - 109512

Опубликована: Апрель 25, 2023

Язык: Английский

---

Anticancer Activities of Re(I) Tricarbonyl and Its Imidazole-Based Ligands: Insight from a Theoretical Approach

ACS Omega, Год журнала: 2023, Номер 8(11), С. 10242 - 10252

Опубликована: Март 7, 2023

Rhenium complexes have been observed experimentally to exhibit good inhibitory activity against malignant cells. Hence, our motivation is explore this from a theoretical perspective. In the present study, density functional theory (DFT) and in silico molecular docking approaches were utilized unravel unique properties of metal-based rhenium tricarbonyl as effective anticancer drugs. All DFT calculations geometric optimizations conducted using well-established hybrid B3LYP-GD(BJ)/Gen/6-311++G(d,p)/LanL2DZ computational method. The FT-IR spectroscopic characterization complexes: fac-[Re(Pico)(CO)3(Pz)] (R1), fac-[Re(Pico)(CO)3(Py)] (R2), fac-[Re(Dfpc)(CO)3(H2O)] (R3), fac-[Re(Dfpc)(CO)3(Pz)] (R4), fac-[Re(Dfpc)(CO)3(Py)] (R5), fac-[Re(Tfpc)(CO)3(H2O)] (R6), fac-[Re(Tfpc)(CO)3(Py)] (R7), fac-[Re(Tfpc)(CO)3(Im)] (R8) was explored. To gain insights into electronic structural properties, bioactivity, stability these complexes, highest occupied orbital–lowest unoccupied orbital analysis, binding energy, topological analysis based on quantum atoms-in-molecules considered. activities measured via human BCL-2 protein (IG5M) proapoptotic (agonist) BAX 1 (450O). results showed that studied exhibited affinity (−3.25 −10.16 kcal/mol) could cause significant disruption normal physiological functions proteins. also are suitable candidates for development agents.

Язык: Английский

---

New Nanosized V(III), Fe(III), and Ni(II) Complexes Comprising Schiff Base and 2-Amino-4-Methyl Pyrimidine: Synthesis, Properties, and Biological Activity

International Journal of Biomaterials, Год журнала: 2024, Номер 2024, С. 1 - 13

Опубликована: Май 14, 2024

A new synthesis of mixed ligand complexes vanadium(III), iron(III), and nickel(II), [M : L1 L2], where = Schiff base 2-((E)-((4-(((E)-benzylidene)amino)phenyl)imino)methyl)-naphthalene-1-ol (C

Язык: Английский

---

Molecular modeling of the photovoltaic properties of amino naphthalene and N-alkylated-isoquinoline dye

Journal of the Indian Chemical Society, Год журнала: 2022, Номер 99(11), С. 100739 - 100739

Опубликована: Сен. 21, 2022

Язык: Английский

---

Adsorption mechanism of AsH3 pollutant on metal-functionalized coronene C24H12-X (X = Mg, Al, K) quantum dots

Chemical Physics Impact, Год журнала: 2023, Номер 6, С. 100224 - 100224

Опубликована: Май 7, 2023

Inorganic arsenic compounds are frequently found to occur naturally or as a result of mining in soils, sediments, and groundwater. Organic exists mainly fish, shellfish, other aquatic life this, it may be contaminated edible consumables such rice poorly purified drinking water. Exposure this toxic gas can cause severe lung skin cancer well related cases. Therefore, the need develop more efficient sensing/monitoring devices signal detect presence excessive accumulation our atmosphere is highly demanding. This study has effectively employed quantum mechanical approach, utilizing density functional theory (DFT) investigate nanosensing efficacy metal-decorated coronene dot (QD); (CadecQD, AldecQD, KdecQD, MgdecQD) surface towards trapping AsH3 molecule an attempt which would help reducing health risk imposed by AsH3. The obtained from electronic studies reveals that engineered molecules interacted favorably at water phase than solvents, owing their varying calculated adsorption energies (Eads). It was observed decoration potassium aluminum into QD enhanced process onto KdecQD AldecQD surfaces with comparably moderate level stability exhibited said systems, evidently shown excellent energy gap (Eg) 6.9599 eV 7.3313 respectively for aforementioned surfaces.

Язык: Английский

---

Theoretical modelling of the structure, reactivity, and the application of Co (II), Cu (II), and Ni (II) Schiff base complexes as sensor materials for phosgene (COCl2) gas

Chemical Physics Impact, Год журнала: 2023, Номер 7, С. 100352 - 100352

Опубликована: Окт. 26, 2023

Co(II), Cu(II), and Ni(II) quinolyl Schiff base complexes of (E)-1-(quinolin-2-yl)-N-(quinolin-8yl)methan- imine (E)-2-((quinolin-8-ylimino)methyl)quinolin-8-ol that were designed here, have been the focus theoretical simulations based on density functional theory at ɷB97XD/def2svp level computation to examine their potential act effectively as phosgene gas adsorbent materials. According our findings for electronic properties, surfaces' energy gaps significantly increased during complexation with molecules. It was discovered improved in conductivity stability adsorption Ni_Str01_Cl became more conductive. The variation HOMO LUMO energies graphically depicted State (DOS) plots. For all complexes, significant intramolecular interactions between filled unfilled orbitals observed. Co_Str02 also exhibited maximum perturbation energies, which shows it is stable investigated adsorption. active sites realized from MESP map are clear evidence capacity studied Topology analysis suggests both covalent nature noncovalent interaction. Furthermore, non-covalent interaction demonstrated weak bonded vdW type metal molecule. This good COCl2 molecule adsorbing complexes. From calculation, Ni-Str01_Cl observed negative -6.531 eV a short distance strong chemisorption whereas positive found other Hence, Ni_Str01 considered better compared surfaces. groundwork using bases detect molecules laid by current research.

Язык: Английский

---