Oxidizing Metal Oxides with Polynuclear Superhalogen: An ab Initio Study

The Journal of Physical Chemistry. a
Celina Sikorska

Abstract

The ability of metal oxides (CoO, CuO, MgO, MnO2, NiO, SiO2, TiO2, and ZnO) to form stable systems with polynuclear superhalogen (i.e., Mg3F7) is examined on the basis of theoretical considerations supported by ab initio calculations. It is demonstrated that the MeO n ( n = 1, 2) molecules (such as CoO, CuO, MgO, MnO2, NiO, TiO2, ZnO) should form stable and strongly bound (MeO n)+(superhalogen)- salts when combined with the Mg3F7 superhalogen radical (acting as an oxidizing agent). This conclusion is supported by providing: (i) structural deformation of superhalogen upon ionization, (ii) predicted charge flow between each MeO n and superhalogen (which allows estimating the amount of electron density withdrawn from MeO n molecule during the ionization process), (iii) the localization of the spin density distribution, and (iv) the interaction energies and vertical ionization potentials (VIPs) for the compounds obtained at the CCSD(T)/6-311+G(d) level of theory. On the other hand, the Mg3F7 superhalogen was found to be incapable of ionizing molecules whose adiabatic ionization potentials (AIPs) exceed 12 eV (e.g., SiO2). I believe that the results provided in this contribution may likely be of prospective relevance in the future s...Continue Reading

References

Dec 16, 2005·The Journal of Physical Chemistry. a·Ben M ElliottLai-Sheng Wang
Jan 27, 2007·The Journal of Physical Chemistry. a·Hua-Jin ZhaiLai-Sheng Wang
Jun 6, 2009·The Journal of Physical Chemistry. a·Iwona Anusiewicz
Jan 22, 2010·The Journal of Physical Chemistry. a·Celina SikorskaPiotr Skurski
Feb 23, 2011·The Journal of Physical Chemistry. a·Celina SikorskaIwona Anusiewicz
Oct 9, 2012·The Journal of Physical Chemistry. a·G L GutsevB R Ramachandran
Nov 3, 2012·The Journal of Physical Chemistry. a·Pratik KoiralaP Jena
Nov 28, 2012·The Journal of Chemical Physics·S NeelamrajuM Jansen
Jun 12, 2013·The Journal of Physical Chemistry. a·Swayamprabha BeheraPuru Jena
Jan 5, 2014·The Journal of Physical Chemistry. a·Santanab GiriPuru Jena
May 21, 2016·The Journal of Physical Chemistry. a·Jing ChenJiannian Yao
Jun 28, 2016·Physical Chemistry Chemical Physics : PCCP·Celina Sikorska
Jan 7, 2017·The Journal of Physical Chemistry. a·G L GutsevS M Aldoshin

❮ Previous
Next ❯

Citations

Jul 17, 2019·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Celina Sikorska
Mar 21, 2019·Journal of Chemical Information and Modeling·Celina Sikorska

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

Physical Chemistry Chemical Physics : PCCP
M Czapla, Piotr Skurski
The Journal of Physical Chemistry. a
Celina SikorskaPiotr Skurski
© 2022 Meta ULC. All rights reserved