Experimental And Theoretical Studies of Green Synthesized Cu2O Nanoparticles Using Datura Metel L

2021 ◽  
Author(s):  
Karuppaiah Chinnaiah ◽  
Vivek Maik ◽  
Karthik Kannan ◽  
V. Potemkin ◽  
M. Grishina ◽  
...  
Keyword(s):  
Density Functional ◽  
Thermodynamic Characteristics ◽  
Average Crystallite Size ◽  
Free Energies ◽  
Functional Theory ◽  
Synthesis Of Nanoparticles ◽  
Datura Metel ◽  
Cu2o Nanoparticles ◽  
Ft Ir ◽  
Experimental And Theoretical Studies

Abstract In biomedical applications, Cu2O nanoparticles are of great interest. The bioengineered route is eco-friendly for the synthesis of nanoparticles. Therefore, in the present study, there is an attempt to synthesis of Cu2O nanoparticles using Datura metel L. The synthesized nanoparticles were characterized by UV-Vis, XRD, and FT-IR. UV-Vis results suggest the presence of hyoscyamine, atropine in Datura metel L, and also, nanoparticles formation has been confirmed by the presence of absorption peak at 790 nm. The average crystallite size (19.56 nm) obtained by XRD. Further, the various functional groups have been confirmed through FT-IR. To highlight the peak of the dominant frequencies, Fourier Power Spectrum was also used to analyze the synthesized nanomaterials spectrum results. Density functional theory (DFT) further also used over a period of time to measure the energy of the substance, which seems to suggest a stable compound. Furthermore, the calculated energies, thermodynamic characteristics (such as enthalpies, entropies, Gibbs-free energies), modeled structures of complexes, crystals, and clusters, and predicted yields, rates, and regio- and stereospecificity of reactions were in good agreement with the experimental ones. Overall, the findings indicate the successful synthesis of Cu2O nanoparticles using Datura metel L. correlates with theoretical study.

Combined experimental and theoretical studies on molecular structures, spectroscopy of 4-(3-(2-amino-3,5-dibromophenyl)-1-(benzoyl)-4,5-dihydro-1H-pyrazol-5-yl)benzonitriles through NBO, FT-IR, HOMO-LUMO and NLO analyzes

2017 ◽  
Vol 16 (07) ◽  
pp. 1750057 ◽  
Author(s):  
R. Bharathi ◽  
N. Santhi
Keyword(s):  
Density Functional ◽  
Molecular Structures ◽  
Molecular Architecture ◽  
Functional Theory ◽  
Natural Bonding Orbital ◽  
Ft Ir ◽  
Experimental Values ◽  
Experimental And Theoretical Studies ◽  
Homo Lumo ◽  
Orbital Analysis

The pyrazole compounds 4-(3-(2-amino-3,5-dibromophenyl)-1-(4-substitutedbenzoyl)-4,5-dihydro-1H-pyrazol-5-yl) benzonitriles (4–6) have been synthesized and characterized by elemental, IR, 1HNMR spectral methods. In addition, the synthesized compounds were subjected to density functional theory for further understanding of the molecular architecture and optoelectronic properties. The optimized geometric parameters were in support of the corresponding experimental values. The FT-IR spectra of 4–6 have been investigated extensively using DFT employing B3LYP/6-31G (d,p) level theory. The molecular electrostatic potential analysis has been utilized to identify reactive sites of title compounds. Natural bonding orbital analysis proved the inter- and intra-molecular delocalization and acceptor–donor interactions based on the second-order perturbation interactions. The calculated band gap energies revealed that charge transfer occurs within the molecule. The polarizability and hyperpolarizability were calculated which show that compounds posses nonlinear optical nature.

scholarly journals Experimental and theoretical studies of 4-[(4-methyl-5-phenyl- 4H1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile

2016 ◽  
Vol 35 (2) ◽  
pp. 169
Author(s):  
Ufuk Çoruh ◽  
Reşat Ustabaş ◽  
Hakkı Türker Akçay ◽  
Emra Menteşe ◽  
Ezequiel M. Vazquez Lopez
Keyword(s):  
Molecular Structure ◽  
Density Functional ◽  
Basis Set ◽  
Geometrical Parameters ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Ft Ir ◽  
Experimental And Theoretical Studies ◽  
Homo Lumo

In this study, 4-[(4-methyl-5-phenyl-4<em>H</em>-1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile was synthesized and its molecular structure was characterized by means of FT-IR and X-ray diffraction methods. The crystal is monoclinic and belongs to the P21/n space group. There are three weak intermolecular C-H…N type hydrogen bonds in the molecular structure. The geometrical parameters, vibration frequencies, HOMO–LUMO energies, and molecular electrostatic potential (MEP) map of the compound (3) in ground state were calculated by using density functional theory (DFT/B3LYP) with the 6-311G(d) basis set. Calculated geometrical parameters were compared with X-ray diffraction geometric parameters. On the other hand, theoretical and experimental FT-IR results were also compared.

Synthesis of New α-Amino Phosphonates Containing 3-Amino-4(3H) Quinazolinone Moiety as Anticancer and Antimicrobial Agents: DFT, NBO, and Vibrational Studies

2018 ◽  
Vol 15 (2) ◽  
pp. 286-296 ◽  
Author(s):  
Mohamed K. Awad ◽  
Mahmoud F. Abdel-Aal ◽  
Faten M. Atlam ◽  
Hend A. Hekal
Keyword(s):  
Biological Activity ◽  
Cell Line ◽  
Quantum Chemical ◽  
Density Functional ◽  
Carcinoma Cell ◽  
Liver Carcinoma ◽  
Anticancer Activities ◽  
Functional Theory ◽  
Ft Ir ◽  
Good Agreement

Aim and Objective: Synthesis of new .-aminophosphonates containing quinazoline moiety through Kabachnik-Fields reaction in the presence of copper triflate catalyst [32], followed by studying their antimicrobial activities and in vitro anticancer activities against liver carcinoma cell line (HepG2) with the hope that new anticancer agents could be developed. Also, the quantum chemical calculations are performed using density functional theory (DFT) to study the effect of the changes of molecular and electronic structures on the biological activity of the investigated compounds. Materials and Method: The structures of the synthesized compounds are confirmed by FT-IR, 1H NMR, 13C NMR, 31P NMR and MS spectral data. The synthesized compounds show significant antimicrobial and also remarkable cytotoxicity anticancer activities against liver carcinoma cell line (HepG2). Density functional theory (DFT) was performed to study the effect of the molecular and electronic structure changes on the biological activity. Results: It was found that the electronic structure of the substituents affects on the reaction yield. The electron withdrawing substituent, NO2 group 3b, on the aromatic aldehydes gave a good yield more than the electron donating substituent, OH group 3c. The electron deficient on the carbon atom of the aldehydic group may increase the interaction of the Lewis acid (Cu(OTf)2) and the Lewis base (imine nitrogen), and accordingly, facilitate the formation of imine easily, which is attacked by the nucleophilic phosphite species to give the α- aminophosphonates. Conclusion: The newly synthesized compounds exhibit a remarkable inhibition of the growth of Grampositive, Gram-negative bacteria and fungi at low concentrations. The cytotoxicity of the synthesized compounds showed a significant cytotoxicity against the liver cancer cell line (HepG 2). Also, it was shown from the quantum chemical calculations that the electron-withdrawing substituent increases the biological activity of the α-aminophosphonates more than the electron donating group which was in a good agreement with the experimental results. Also, a good agreement between the experimental FT-IR and the calculated one was found.

scholarly journals Protonation, Tautomerism, and Base Pairing of the Antiviral Favipiravir (T-705)

2020 ◽  
Author(s):  
Gabriel da Silva
Keyword(s):  
Density Functional ◽  
Enol Form ◽  
Free Energies ◽  
Base Pairing ◽  
Base Pairs ◽  
Functional Theory ◽  
Important Solution ◽  
Ring Nitrogen ◽  
Acidic Conditions ◽  
Gas Phase Basicities

Favipiravir (T-705) is an antiviral medication used to treat influenza. T-705 is also currently being trialled as a repurposed COVID-19 treatment. To help accelerate these efforts, this study provides important solution-phase properties of T-705 determined via computational chemistry. Density functional theory (DFT) calculations combined with the SMD continuum solvation model demonstrate that T-705 prefers the aromatic enol form in solution over the ketone tautomer. Deprotonation constants for the conjugate acids of T-705 (pKas) are then evaluated, by combining the DFT/SMD calculations with accurate G4 gas-phase basicities. These calculations indicate that T-705 is a weak base that should not significantly protonate at physiological pH. The preferential site for protonation is at the ring nitrogen ortho to the alcohol functional group (pKa ~ 7.4), followed by protonation of the oxygen on the amide side-chain at more acidic conditions (pKa ~ -9.8). Significantly, protonation of the ring nitrogen produces an acid that can deprotonate to the enol form (pKa ~ -5.1), providing a pathway for their interconversion. Finally, base-pairing of the active ribose-bound form of T-705 to cytidine and uridine is also examined. These calculations indicate that both base pairs have large binding free energies of around 4 – 5 kcal/mol, supporting previous findings that T-705 can bind with both nucleobases, leading to mis-incorporation of these pairs into viral RNA.<br>

scholarly journals Popular Integration Grids Can Result in Large Errors in DFT-Computed Free Energies

2019 ◽  
Author(s):  
Andrea N. Bootsma ◽  
Steven Wheeler
Keyword(s):  
Transition State ◽  
Molecular Orientation ◽  
Density Functional ◽  
Basis Sets ◽  
Free Energies ◽  
Functional Theory ◽  
Metal Free ◽  
Stereoselective Reactions ◽  
Functionalization Reaction ◽  
Transition State Structures

<div>Density functional theory (DFT) has emerged as a powerful tool for analyzing organic and organometallic systems and proved remarkably accurate in computing the small free energy differences that underpin many chemical phenomena (e.g. regio- and stereoselective reactions). We show that the lack of rotational invariance of popular DFT integration grids reveals large uncertainties in computed free energies for isomerizations, torsional barriers, and regio- and stereoselective reactions. The result is that predictions based on DFT-computed free energies for many systems can change qualitatively depending on molecular orientation. For example, for a metal-free propargylation of benzaldehyde, predicted enantioselectivities based on B97-D/def2-TZVP free energies using the popular (75,302) integration grid can vary from 62:38 to 99:1 by simply rotating the transition state structures. Relative free energies for the regiocontrolling transition state structures for an Ir-catalyzed C–H functionalization reaction computed using M06/6-31G(d,p)/LANL2DZ and the same grid can vary by more than 5 kcal mol–1, resulting in predicted regioselectivities that range anywhere from 14:86 to >99:1. Errors of these magnitudes occur for different functionals and basis sets, are widespread among modern applications of DFT, and can be reduced by using much denser integration grids than commonly employed.</div>

A Density Functional Theory Study of 3,5-dichlorosalicyliden-p-iminoacetophenone oxime Complexes with Co, Ni, Cu and Zn Metals

2019 ◽  
Vol 41 (5) ◽  
pp. 770-770
Author(s):  
Ali apan Ali apan ◽  
Erdal Canpolat Erdal Canpolat ◽  
Henar Sleman and Niyazi Bulut Henar Sleman and Niyazi Bulut
Keyword(s):  
Metal Complexes ◽  
Density Functional ◽  
Azomethine Nitrogen ◽  
Carboxyl Oxygen Atom ◽  
Tetrahedral Geometry ◽  
Functional Theory ◽  
X Ray ◽  
Mechanical Methods ◽  
Elemental Analyses ◽  
Ft Ir

In this work, new Schiff baz ligand was synthesized by reaction of p-iminoacetophenone oxime with 3,5-dichlorosalicylaldehyde. Metal complexes of Co+2, Ni+2, Cu+2 and Zn+2 acetate metal salts were synthesized with this ligand. The ligand and complexes are characterized in experimental by their elemental analyses, X-ray, 1H-NMR, 13C-NMR, UV-Vis, FT-IR, magnetic susceptibility and thermogravimetric analyses (TGA) and also have been investigated by using quantum mechanical methods. The transition metals are coordinated to the schiff base through the azomethine nitrogen and the carboxyl oxygen atom. Obtained metal complexes were studied the magnetic properties and their geometries were determined. Co+2, Ni+2 and Zn+2 complexes have been found tetrahedral geometry and Cu+2 complex has been found four coordinated geometry.

scholarly journals Structural, Non-Covalent Interaction, and Natural Bond Orbital Studies on Bromido-Tricarbonyl Rhenium(I) Complexes Bearing Alkyl-Substituted 1,4-Diazabutadiene (DAB) Ligands

Crystals ◽  
2020 ◽  
Vol 10 (4) ◽  
pp. 267 ◽  
Author(s):  
Reza Kia ◽  
Azadeh Kalaghchi
Keyword(s):  
Density Functional ◽  
Natural Bond Orbital ◽  
Carbonyl Groups ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
Covalent Interaction ◽  
Distorted Octahedral ◽  
Elemental Analyses ◽  
Ft Ir ◽  
Solid State Structures

The synthesis, characterization, structural and computational studies of Re(I) tricarbonyl bromo complexes bearing alkyl-substituted 1,4-diazabutadiene ligands, [Re(CO)3(1,4-DAB)Br], where 1,4-DAB = N,N-bis(2,4-dimethylbenzene)-1,4-diazabutadiene, 2,4-Me2DAB (1); N,N-bis(2,4-dimethylbenzene)-2,3-dimethyl-1,4-diazabutadiene, 2,4-Me2DABMe (2); N,N-bis(2,4,6-trimethylbenzene)-1,4-diazabutadiene, 2,4,6-Me3DAB (3); and N,N-bis(2,6-diisopropylbenzene)-1,4-diazabutadiene, 2,6-ipr2DAB (4) are reported. The complexes were characterized by different spectroscopic methods such as FT-IR, 1H-NMR, 13C-NMR, and elemental analyses and their solid-state structures were confirmed by X-ray diffraction. In each complex, the Re(I) centre shows a distorted octahedral shape with a facial geometry of carbonyl groups. The gas phase geometry of the complexes was identified by density functional theory. Interesting intermolecular n…π* interactions of complexes 1 and 3 were investigated by non-covalent interaction index (NCI), and natural bond orbital (NBO) analyses. The intramolecular n…σ*, σ…π*, π…σ* interactions were also studied in complexes 3 and 4.

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