Solvation effects and stabilization of multicharged ions: a case study of Ar(m)BeO(q+) complexes

Physical Chemistry Chemical Physics : PCCP
R LinguerriM Hochlaf

Abstract

Using first-principle methods, we characterized Ar(m)BeO(q+) (0 ≤ m ≤ 3 and 0 ≤ q ≤ 2) and BeO(q+) (3 ≤ q ≤ 5) multicharged ions (MCIs). This includes their structural parameters, relative stabilities and vibrational wavenumbers. Our calculations confirm the existence of the ArBeO complex. In addition, we found (meta-)stable neutral and ionic complexes such as ArBeO(+), ArBeO(2+), Ar(2)BeO, Ar(2)BeO(+), Ar(2)BeO(2+), Ar(3)BeO, Ar(3)BeO(+) and Ar(3)BeO(2+). The analysis of the structural parameters and of the electron density differences shows that a strong perturbation in the electronic structure of the BeO(q+) (q = 1,2) moiety occurs upon complexation, resulting in a major increase in covalency of these multicharged ions (MCIs). The consequences of solvation of MCIs in argon matrices are pointed out. More generally, the effects on the spectroscopy of MCIs trapped on cold matrices are discussed.

References

Sep 6, 2000·Nature·L KhriachtchevM Rasanen
Mar 17, 2007·The Journal of Chemical Physics·Robert J BuenkerMineo Kimura
Dec 18, 2007·The Journal of Chemical Physics·Thomas B AdlerHans-Joachim Werner
Mar 5, 2008·The Journal of Chemical Physics·Kirk A PetersonHans-Joachim Werner
Apr 25, 2008·The Journal of Chemical Physics·Gerald Knizia, Hans-Joachim Werner
Feb 12, 2009·The Journal of Chemical Physics·Gerald KniziaHans-Joachim Werner
Feb 12, 2009·The Journal of Chemical Physics·Guntram RauhutHans-Joachim Werner
Dec 3, 2010·Nature Chemistry·Maddury SomayazuluRussell J Hemley
Jul 16, 2011·Physical Chemistry Chemical Physics : PCCP·V BritesM Hochlaf
Jul 20, 2011·Physical Chemistry Chemical Physics : PCCP·V BritesM Hochlaf
Aug 3, 2011·The Journal of Chemical Physics·Philippe HalvickMajdi Hochlaf

❮ Previous
Next ❯

Citations

Nov 10, 2013·The Journal of Physical Chemistry. a·Sudip PanPratim K Chattaraj
Feb 20, 2014·Journal of Molecular Modeling·Kevin MathivonMajdi Hochlaf
Dec 20, 2012·The Journal of Chemical Physics·F Ben SalemM Hochlaf
Nov 10, 2014·The Journal of Chemical Physics·Y TebaiM Hochlaf
Jun 1, 2015·The Journal of Chemical Physics·F E Ben MohamedM Hochlaf
Apr 17, 2015·The Journal of Chemical Physics·Kunqi Gao, Li Sheng
Feb 23, 2017·Physical Chemistry Chemical Physics : PCCP·Dóra PappThierry Stoecklin
Jul 27, 2017·Physical Chemistry Chemical Physics : PCCP·Majdi Hochlaf
Apr 2, 2018·The Journal of Chemical Physics·Levi Gonçalves Dos SantosFernando R Ornellas
Jun 5, 2013·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Sudip PanPratim K Chattaraj
Aug 16, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Ranajit SahaPratim Kumar Chattaraj
Mar 4, 2015·The Journal of Physical Chemistry. a·Debdutta Chakraborty, Pratim Kumar Chattaraj
Apr 20, 2017·The Journal of Physical Chemistry. a·Ranajit SahaPratim K Chattaraj

❮ 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.