The electronic structure of phosphotungstic (H3PW12O40) heteropolyacids modified by Fe2+ cation

2021 ◽  
Vol 11 (4) ◽  
pp. 24-32
Author(s):  
Piotr Jan Niemiec
Keyword(s):  
Electronic Structure ◽  
Metal Ion ◽  
Population Analysis ◽  
Reaction Medium ◽  
Frontier Orbitals ◽  
Tungsten Atom ◽  
Mechanism Of Interaction ◽  
Chemical Character ◽  
Homo Lumo

In this paper the influence of substituting the tungsten atom with an iron ion in the primary structure of the phosphotungstic heteropolyacid with the Keggin anion structure was investigated. Characterization of the electronic structure of the modified heteropolyacid was performed using: population analysis according to NBO scheme, total (TDOS) and partial (PDOS) density of states spectra, energy and chemical character of frontier orbitals (HOMO / LUMO) and the size of the HOMO-LUMO band gap. Additionally, the mechanism of interaction between the Fe2+ with H2O molecule, acting as a chemical reaction medium, was investigated. Most cases showed a significant effect of the introduced transition metal ion (Fe2+) on the above-mentioned properties in relation to the nonmodified heteropolyacid H3PW12O40.

Synthesis and characterization of a new meso-tetra-dihydro benzocyclobutacenaphthylene free-base porphyrin

2018 ◽  
Vol 22 (01n03) ◽  
pp. 173-180 ◽  
Author(s):  
Ümit İşci ◽  
Sevinc Zehra Topal ◽  
Emel Önal ◽  
İsmail Fidan ◽  
Savaş Berber ◽  
...  
Keyword(s):  
Electrochemical Properties ◽  
Synthesis And Characterization ◽  
Free Base ◽  
Frontier Orbitals ◽  
Lumo Energy ◽  
Energy Gaps ◽  
Homo Lumo

A meso-tetra-6b,10b-dihydrobenzo[j]cyclobut[a]acenaphthylene free-base porphyrin was synthesised and its photophysical, photochemical and electrochemical properties were compared with those of free-base meso-tetraphenylporphyrin. The frontier orbitals and the HOMO–LUMO energy gaps of both compounds were also determined. It was demonstrated that the meso6b,10b-Dihydrobenzo[j]cyclobut[a]acenaphthylene porphyrin retained the same properties as the tetraphenylporphyrin.

scholarly journals Ni Oxidation State and Ligand Saturation Impact on the Capability of Octaazamacrocyclic Complexes to Bind and Reduce CO2

Molecules ◽  
2021 ◽  
Vol 26 (14) ◽  
pp. 4139
Author(s):  
Barbora Vénosová ◽  
Ingrid Jelemenská ◽  
Jozef Kožíšek ◽  
Peter Rapta ◽  
Michal Zalibera ◽  
...  
Keyword(s):  
Quantum Theory ◽  
Oxidation State ◽  
Central Atom ◽  
Population Analysis ◽  
Mulliken Population Analysis ◽  
Mulliken Population ◽  
Theoretical Methods ◽  
Ni Oxidation ◽  
Shed Light

Two 15-membered octaazamacrocyclic nickel(II) complexes are investigated by theoretical methods to shed light on their affinity forwards binding and reducing CO2. In the first complex 1[NiIIL]0, the octaazamacrocyclic ligand is grossly unsaturated (π-conjugated), while in the second 1[NiIILH]2+ one, the macrocycle is saturated with hydrogens. One and two-electron reductions are described using Mulliken population analysis, quantum theory of atoms in molecules, localized orbitals, and domain averaged fermi holes, including the characterization of the Ni-CCO2 bond and the oxidation state of the central Ni atom. It was found that in the [NiLH] complex, the central atom is reduced to Ni0 and/or NiI and is thus able to bind CO2 via a single σ bond. In addition, the two-electron reduced 3[NiL]2− species also shows an affinity forwards CO2.

scholarly journals Preparation and characterization of nucleotide-free and metal ion-free p21 “apoprotein”.

1987 ◽  
Vol 262 (18) ◽  
pp. 8455-8458 ◽  
Author(s):  
J Feuerstein ◽  
R S Goody ◽  
A Wittinghofer
Keyword(s):  
Metal Ion

scholarly journals Synthesis, Characterization of Chitosan-Aluminum Oxide Nanocomposite for Green Synthesis of Annulated Imidazopyrazol Thione Derivatives

Polymers ◽  
2021 ◽  
Vol 13 (7) ◽  
pp. 1160
Author(s):  
Abir S. Abdel-Naby ◽  
Sara Nabil ◽  
Sarah Aldulaijan ◽  
Ibtisam M. Ababutain ◽  
Azzah I. Alghamdi ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Aluminum Oxide ◽  
Reaction Medium ◽  
Thiol Group ◽  
Docking Studies ◽  
Significant Loss ◽  
Gram Negative Bacteria ◽  
Organic Catalyst ◽  
Group 1

Chitosan-aluminum oxide nanocomposite was synthesized, characterized, and used as a green heterogeneous catalyst to synthesize novel imidazopyrazolylthione derivatives. Nanocomposite polymeric material was characterized by EDS-SEM and XRD. The powerful catalytic activity, and its base character of the nanocomposite, was used to synthesize imidazopyrazolylthione (1) in a good yield compared to traditional cyclocondensation synthesis. Using the nanocomposite catalyst, substitution of the thiol group (1) afforded the corresponding thiourea (2) and the corresponding ester (3). The efficiency of the nanocomposite over the traditional base organic catalyst, Et3N and NaOH, makes it an effective, economic, and reproducible nontoxic catalyst. Moreover, the heterogeneous nanocomposite polymeric film was easily isolated from the reaction medium, and recycled up to four times, without a significant loss of its catalytic activity. The newly synthesized derivatives were screened as antibacterial agents and showed high potency. Molecular docking was also performed for a more in-depth investigation. The results of the docking studies have demonstrated that the docked compounds have strong interaction energies with both Gram-positive and Gram-negative bacteria.

scholarly journals A Concerted Action of UBA5 C-Terminal Unstructured Regions Is Important for Transfer of Activated UFM1 to UFC1

2021 ◽  
Vol 22 (14) ◽  
pp. 7390
Author(s):  
Nicole Wesch ◽  
Frank Löhr ◽  
Natalia Rogova ◽  
Volker Dötsch ◽  
Vladimir V. Rogov
Keyword(s):  
Cellular Localization ◽  
Molecular Mechanisms ◽  
Biochemical Characterization ◽  
Effective Interaction ◽  
Regulatory Region ◽  
Titration Calorimetry ◽  
Enzymatic Reactions ◽  
Cellular Processes ◽  
Mechanism Of Interaction

Ubiquitin fold modifier 1 (UFM1) is a member of the ubiquitin-like protein family. UFM1 undergoes a cascade of enzymatic reactions including activation by UBA5 (E1), transfer to UFC1 (E2) and selective conjugation to a number of target proteins via UFL1 (E3) enzymes. Despite the importance of ufmylation in a variety of cellular processes and its role in the pathogenicity of many human diseases, the molecular mechanisms of the ufmylation cascade remains unclear. In this study we focused on the biophysical and biochemical characterization of the interaction between UBA5 and UFC1. We explored the hypothesis that the unstructured C-terminal region of UBA5 serves as a regulatory region, controlling cellular localization of the elements of the ufmylation cascade and effective interaction between them. We found that the last 20 residues in UBA5 are pivotal for binding to UFC1 and can accelerate the transfer of UFM1 to UFC1. We solved the structure of a complex of UFC1 and a peptide spanning the last 20 residues of UBA5 by NMR spectroscopy. This structure in combination with additional NMR titration and isothermal titration calorimetry experiments revealed the mechanism of interaction and confirmed the importance of the C-terminal unstructured region in UBA5 for the ufmylation cascade.

scholarly journals Preparation and characterization of andisol-zeolite-fly ash-activated carbon (AZFC) as potential adsorbent for metal ion removal

2020 ◽  
Author(s):  
Antonius Agus Bambang Haryanto ◽  
Ari Handono Ramelan ◽  
MTh Sri Budiastuti ◽  
Pranoto
Keyword(s):  
Activated Carbon ◽  
Fly Ash ◽  
Metal Ion ◽  
Metal Ion Removal ◽  
Ion Removal

scholarly journals Synthesis and Theoretical Investigation Using DFT of 2,3-Diphenylquinoxaline Derivatives for Electronic and Photovoltaic Effects

2021 ◽  
Author(s):  
Dorota Zając ◽  
Dariusz Przybylski ◽  
Jadwiga Sołoducho
Keyword(s):  
Solar Cells ◽  
Acrylic Acid ◽  
Organic Semiconductors ◽  
Organic Solar Cells ◽  
Molecular Design ◽  
Low Cost ◽  
Design Synthesis ◽  
Semiconducting Properties ◽  
Homo Lumo

AbstractDeveloping effective and low‐cost organic semiconductors is an opportunity for the development of organic solar cells (OPV). Herein, we report the molecular design, synthesis and characterization of two molecules with D–A–D–A configuration: 2-cyano-3-(5-(8-(3,4-ethylenodioxythiophen-5-yl)-2,3-diphenylquinoxalin-5-yl)thiophen-2-yl)acrylic acid (6) and 2-cyano-3-(5-(2,3-diphenyl-8-(thiophen-2-yl)quinoxalin-5-yl)thiophen-2-yl)acrylic acid (7). Moreover, we investigated the structural, theoretical and optical properties. The distribution of HOMO/LUMO orbitals and the values of the ionization potential indicate good semiconducting properties of the compounds and that they can be a bipolar material. Also, the optical study show good absorption in visible light (λabs 380–550 nm). We investigate the theoretical optoelectronic properties of obtained compounds as potential materials for solar cells.

Solvent and temperature effects on the tautomerization of a carbonitrile molecule: A conductor-like polarizable continuum model (CPCM) study

2021 ◽  
Vol 20 (1) ◽  
pp. 59-68
Author(s):  
Zohreh Khanjari ◽  
Bita Mohtat ◽  
Reza Ghiasi ◽  
Hoorieh Djahaniani ◽  
Farahnaz Kargar Behbahani
Keyword(s):  
Gas Phase ◽  
Solvent Effects ◽  
Continuum Model ◽  
Solvent Polarity ◽  
Polarizable Continuum Model ◽  
Dielectric Constants ◽  
Frontier Orbitals ◽  
Reaction Field ◽  
Polarizable Continuum ◽  
Homo Lumo

This research examined the effects of solvent polarity and temperature on the tautomerization of a carbonitrile molecule at CAM-B3LYP/6-311G (d,p) level of theory. The selected solvents were n-hexane, diethyl ether, pyridine, ethanol, methanol, and water. The solvent effects were examined by the self-consistent reaction field theory (SCRF) based on conductor-like polarizable continuum model (CPCM). The solvent effects were explored on the energy barrier, frontier orbitals energies, and HOMO-LUMO gap. Dependencies of thermodynamic parameters (ΔG and ΔH) on the dielectric constants of solvents were also tested. Specifically, the temperature dependencies of the thermodynamics parameters were studied within 100–1000 K range. The rate constant of the tautomerism reaction was computed from 300 to 1200 K, in the gas phase.

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