Are the solvent effects critical in the modeling of polyoxoanions?

Journal of Computational Chemistry
X LopezJ M Poblet

Abstract

DFT calculations were driven for a set of differently charged polyoxoanions in the gas phase and in solution. We have calculated and analyzed their geometries and orbital energies to trace simple rules of behavior regarding the modeling of anions in isolated form. We discuss the quality of the results depending on the molecular charge, q, and the size of the cluster in terms of the number of metal centers, m. When the q/m ratio reaches a value of approximately 0.8, DFT calculations for the isolated anion fail to describe the gap between the band of occupied oxo orbitals and the set of unoccupied orbitals delocalized among the metal atoms. In these cases the incorporation of the stabilizing external fields generated by the solvent through continuum models improves the geometries and orbital energies.

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Jun 15, 1986·Physical Review. B, Condensed Matter·J P Perdew
Jul 18, 2001·Journal of the American Chemical Society·H Duclusaud, S A Borshch
Apr 2, 2002·Inorganic Chemistry·Adam J Bridgeman, Germán Cavigliasso
Oct 17, 2002·Journal of the American Chemical Society·Xavier LópezJosep M Poblet
Oct 7, 2003·Faraday Discussions·Adam J Bridgeman, Germán Cavigliasso

❮ Previous
Next ❯

Citations

Oct 19, 2011·Inorganic Chemistry·Abhishek BanerjeeUlrich Kortz
May 3, 2013·Inorganic Chemistry·Jorge CaballoCarlos Yélamos
Jan 4, 2007·Dalton Transactions : an International Journal of Inorganic Chemistry·R Bruce KingMatei M Uţă
Aug 24, 2006·Chemistry : a European Journal·Alessandro BagnoJochen Autschbach
Apr 7, 2009·Chemistry : a European Journal·William H CaseyLeone Spiccia
Feb 17, 2006·Dalton Transactions : an International Journal of Inorganic Chemistry·Xavier LópezJosep M Poblet
Aug 27, 2011·Physical Chemistry Chemical Physics : PCCP·Laia Vilà-NadalJosep M Poblet
Dec 24, 2011·Dalton Transactions : an International Journal of Inorganic Chemistry·Laia Vilà-NadalLeroy Cronin
Jun 22, 2012·Dalton Transactions : an International Journal of Inorganic Chemistry·Carles Bo, Pere Miró
Aug 14, 2012·Chemical Society Reviews·Xavier LópezJosep M Poblet
Sep 29, 2011·Dalton Transactions : an International Journal of Inorganic Chemistry·R TerrettB F Yates
Feb 18, 2011·Dalton Transactions : an International Journal of Inorganic Chemistry·Nadya S AntonovaJosep M Poblet
Jul 2, 2008·The Journal of Physical Chemistry. B·Frédéric LeroyJosep Bonet Avalos
Jul 13, 2006·The Journal of Physical Chemistry. a·Xavier LópezJosep M Poblet
Aug 8, 2008·Inorganic Chemistry·Antonio Rodríguez-ForteaJosep M Poblet
Sep 10, 2009·The Journal of Physical Chemistry. a·Blandine Courcot, Adam J Bridgeman
Apr 22, 2011·The Journal of Physical Chemistry. a·Irena Efremenko, Ronny Neumann
Sep 15, 2006·The Journal of Physical Chemistry. a·Tom WatersLai-Sheng Wang
Mar 12, 2008·Journal of the American Chemical Society·Cécile BoglioMax Malacria
Oct 27, 2004·Inorganic Chemistry·Xavier López, Josep M Poblet
Jun 6, 2008·Journal of the American Chemical Society·Likai YanJosep M Poblet

❮ Previous
Next ❯

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.