Factors influencing Al(3+)-dimer speciation and stability from density functional theory calculations

Physical Chemistry Chemical Physics : PCCP
Stuart Bogatko, Paul Geerlings

Abstract

We have investigated aqueous Al-dimer complexes using density functional theory methods (e.g. the B3LYP exchange-correlation functional and the 6-311++G(d,p) basis set). In these calculations interactions between the Al(3+) cations and the H(2)O or OH(-) coordinating ligands are considered explicitly while the second hydration shell and remaining solvent are treated as a continuum under the IEF-PCM formalism. The Al-dimer chemical reactivity is discussed by analysis of changes in geometry, electronic structure and Gibbs free energy of formation, relative to two independent Al(H(2)O) monomers, as a function of water and hydroxide coordination. Our results indicate that the mechanism of cooperativity, i.e. decreased Al-water bond stability with increasing OH(-) coordination and increased water ligand hydrolysis as complex CN decreases, is operating on the dimer species and that, therefore, a wide variety of dimer species are available. While the stability of these species is observed to be dependent on the number of water and hydroxide ligands, the hydroxide bridging structure (singly, doubly and triply bridged species are considered) does not appear to correlate with dimer stability. Interestingly, intra-molecular H-bonds (in th...Continue Reading

References

Feb 12, 2000·Angewandte Chemie·L AlloucheF Taulelle
Nov 16, 2001·Journal of Inorganic Biochemistry·C C Perry, K L Shafran
Aug 31, 2004·The Journal of Chemical Physics·Qiang MiaoShuping Bi
Apr 30, 2005·Science·Thomas W SwaddleWilliam H Casey
Jun 16, 2005·Dalton Transactions : an International Journal of Inorganic Chemistry·Kirill L Shafran, Carole C Perry
Jan 13, 2006·Chemical Reviews·William H Casey
Mar 17, 2007·The Journal of Chemical Physics·Eric J BylaskaJohn H Weare
Dec 25, 2007·Analytica Chimica Acta·Agathe C FournierCarole C Perry
Dec 18, 2008·Physical Chemistry Chemical Physics : PCCP·Miklos Kertesz, Shujiang Yang
Jan 6, 2009·Dalton Transactions : an International Journal of Inorganic Chemistry·Zhaosheng QianShuping Bi
Mar 28, 2009·Physical Chemistry Chemical Physics : PCCP·Wenjing YangShuping Bi
Apr 7, 2009·Chemistry : a European Journal·William H CaseyLeone Spiccia
Sep 23, 2009·Dalton Transactions : an International Journal of Inorganic Chemistry·Zhaosheng QianShuping Bi
Dec 17, 2009·Environmental Science & Technology·Zhaosheng QianShuping Bi
Jan 9, 2010·The Journal of Physical Chemistry. a·Matthew C F WanderWilliam H Casey
Apr 13, 2010·Journal of Agricultural and Food Chemistry·J Bernhard WehrN W Menzies
May 25, 2010·The Journal of Physical Chemistry. B·Kenneth MilamThein Kyu
Jul 6, 2010·The Journal of Physical Chemistry. a·Stuart BogatkoPaul Geerlings
Mar 11, 2011·The Journal of Physical Chemistry. a·J NavarroM Pi

❮ Previous
Next ❯

Citations

Apr 19, 2013·Journal of the American Society for Mass Spectrometry·Stuart BogatkoPaul Geerlings
Jul 10, 2013·Physical Chemistry Chemical Physics : PCCP·Stuart BogatkoPaul Geerlings
Aug 2, 2016·Scientific Reports·James BeardmoreChristopher Exley
Aug 27, 2014·Chemistry : a European Journal·Claudia LoerbroksWalter Thiel
Dec 29, 2012·Journal of Molecular Modeling·Xueli ChengDairong Chen
Apr 21, 2020·Dalton Transactions : an International Journal of Inorganic Chemistry·Mateusz DembowskiCarolyn I Pearce
Sep 3, 2014·Physical Chemistry Chemical Physics : PCCP·Stuart Bogatko, Paul Geerlings
Oct 27, 2020·Physical Chemistry Chemical Physics : PCCP·Mateusz DembowskiCarolyn I Pearce

❮ 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.