Journal ArticleDOI
Radical decomposition of hydrogen peroxide catalyzed by aqua complexes [M(H2O)n]2+ (M = Be, Zn, Cd)
Maxim L. Kuznetsov,Filipa A. Teixeira,Nadezhda A. Bokach,Armando J. L. Pombeiro,Georgiy B. Shul'pin +4 more
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In this paper, the catalytic activity of aqua complexes toward the radical decomposition of H 2 O 2 and generation of the HO radicals was investigated in detail by theoretical (DFT) methods.About:
This article is published in Journal of Catalysis.The article was published on 2014-05-01. It has received 45 citations till now. The article focuses on the topics: Homolysis & Bond cleavage.read more
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Plants facing oxidative challenges—A little help from the antioxidant networks
TL;DR: This review has concentrated on fresh new information and other promising and emerging topics of oxidative stress and antioxidant mechanisms in plants, giving particular attention to genotoxicity, transgenerational alterations and quantitative trait loci associated with enhancements in the plant tolerance to stresses.
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New Trends in Oxidative Functionalization of Carbon–Hydrogen Bonds: A Review
TL;DR: In this article, a review describes new reactions catalyzed by recently discovered types of metal complexes and catalytic systems (catalyst + co-catalyst) for saturated, aromatic hydrocarbons and other carbon-hydrogen compounds.
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Hormesis in plants under Cd exposure: From toxic to beneficial element?
TL;DR: The results indicate that plants have developed protective strategies to neutralize the side-effects from Cd toxicity or, more controversially, mechanisms that employ Cd as beneficial element.
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Homo- and heterometallic polynuclear transition metal catalysts for alkane CH bonds oxidative functionalization: Recent advances
TL;DR: In this article, the synthesis of homo-and heterometallic polynuclear complexes of 3D metals with N,O-donor ligands and their application in homogeneous catalytic alkane hydroxylation and hydrocarboxylation is discussed.
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Mechanistic studies on versatile metal-assisted hydrogen peroxide activation processes for biomedical and environmental incentives
Maria Oszajca,Małgorzata Brindell,Łukasz Orzeł,Janusz M. Dąbrowski,Klaudyna Śpiewak,Przemysław Łabuz,Michał Pacia,Anna Stochel-Gaudyn,Wojciech Macyk,Rudi van Eldik,Grażyna Stochel +10 more
TL;DR: In this paper, the authors focus on the versatile ways in which hydrogen peroxide can be activated by metal ions and metal compounds, in terms of possible biomedical and environmental applications and future incentives in these areas.
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Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
TL;DR: A large set of more than 300 molecules representing all elements-except lanthanides-in their common oxidation states was used to assess the quality of the bases all across the periodic table, and recommendations are given which type of basis set is used best for a certain level of theory and a desired quality of results.
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Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
TL;DR: In this article, a contract Gaussian basis set (6•311G) was developed by optimizing exponents and coefficients at the Mo/ller-Plesset (MP) second-order level for the ground states of first-row atoms.
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Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18
A. D. McLean,G. S. Chandler +1 more
TL;DR: In this article, the contracted Gaussian basis sets for molecular calculations are derived from uncontracted (12,8) and ( 12,9) sets for the neutral second row atoms, Z=11-18, and for the negative ions P−, S−, and Cl−.