Global and local charge transfer in electron donor-acceptor complexes

Journal of Molecular Modeling
Ulises Orozco-ValenciaAlberto Vela

Abstract

The formation of electron donor-acceptor complexes is studied with global and local charge transfer partitionings. The 1-parabola model is applied to the bromination reaction of alkenes and the correlations found between the global and local charge transferred with the transition energy of the charge transfer bands and the kinetic rate constants indicate that the nucleophilic attack of alkenes to bromine is the electronic process controlling the reactivity in the formation of the electron donor-acceptor complexes in this reaction. The 2-parabolas model is used in studying the nitrosation of aromatic compounds where colorful electron donor-acceptor complexes are formed. In this case, and like previous applications of the 2-parabolas model, the consistent usage of the model mandates the explicit consideration of reaction conditions in preparing the reactants to have a direction of electron transfer that is consistent with the chemical potential differences. For the nitrosation reaction this implies considering the nitrosonium cation as the charge acceptor. Both applications support that the charge transferred predicted from chemical reactivity models can be used as a scale to measure the nucleophilicity in reactivity trends. Grap...Continue Reading

References

Oct 1, 1985·Proceedings of the National Academy of Sciences of the United States of America·W Yang, R G Parr
May 15, 2003·Chemical Reviews·P GeerlingsW Langenaeker
Sep 17, 2005·The Journal of Chemical Physics·Pratim K Chattaraj, Paul W Ayers
May 30, 2006·The Journal of Chemical Physics·Paul W AyersRalph G Pearson
Jun 15, 2006·Chemical Reviews·Pratim Kumar ChattarajDebesh Ranjan Roy
Feb 20, 2007·The Journal of Physical Chemistry. a·José L GázquezAlberto Vela
Mar 3, 2007·Faraday Discussions·Paul W Ayers
Jul 28, 2007·The Journal of Chemical Physics·Patrick BultinckRamon Carbó-Dorca
Jun 12, 2008·The Journal of Physical Chemistry. a·Jan MoensPaul Geerlings
Mar 17, 2009·The Journal of Physical Chemistry. B·Ana Martínez
Aug 26, 2009·The Journal of Physical Chemistry. a·Pratim Kumar ChattarajSantanab Giri
Sep 17, 2009·The Journal of Physical Chemistry. B·Goedele RoosJoris Messens
Jul 30, 2010·The Journal of Physical Chemistry. a·José-Zeferino Ramírez-RamírezJosé L Gázquez
Sep 14, 2010·The Journal of Physical Chemistry. a·Jorge DavidAlbeiro Restrepo
Feb 11, 2011·Chemical Reviews·Pratim Kumar ChattarajSoma Duley
Aug 16, 2011·Organic & Biomolecular Chemistry·Luis R Domingo, Patricia Pérez
Sep 1, 1986·Journal of the American Chemical Society·W Yang, W J Mortier
May 20, 2016·Physical Chemistry Chemical Physics : PCCP·Ramón Alain Miranda-Quintana, Paul W Ayers
Jul 28, 2016·Physical Chemistry Chemical Physics : PCCP·Ramón Alain Miranda-QuintanaPaul W Ayers
Apr 21, 2017·The Journal of Physical Chemistry. a·Angel Ulises Orozco-ValenciaAlberto Vela
Jun 22, 2017·Journal of Molecular Modeling·Ulises Orozco-ValenciaAlberto Vela
Jan 18, 2018·The Journal of Physical Chemistry. a·Ulises Orozco-ValenciaAlberto Vela

❮ Previous
Next ❯

Citations

Apr 26, 2019·Journal of Molecular Modeling·Jesús Sánchez-Márquez
Jun 6, 2020·The Journal of Physical Chemistry. a·Marco Franco-PérezAlberto Vela
Nov 2, 2019·The Journal of Physical Chemistry. a·Marco Franco-Pérez, José L Gázquez
Jan 25, 2020·The Journal of Physical Chemistry. a·Javier Carmona-EspíndolaS B Trickey

❮ 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

The Journal of Physical Chemistry. a
Ulises Orozco-ValenciaAlberto Vela
Journal of Theoretical Biology
V N KharkyanenI I Ukrainskii
Angewandte Chemie
Michael HolzingerFrank Jellen
Angewandte Chemie
Cesar Marquez, Werner M. Nau
© 2022 Meta ULC. All rights reserved