Proton transfer in a polar solvent from ring polymer reaction rate theory

The Journal of Chemical Physics
Rosana Collepardo-GuevaraDavid E Manolopoulos

Abstract

We have used the ring polymer molecular dynamics method to study the Azzouz-Borgis model for proton transfer between phenol (AH) and trimethylamine (B) in liquid methyl chloride. When the A-H distance is used as the reaction coordinate, the ring polymer trajectories are found to exhibit multiple recrossings of the transition state dividing surface and to give a rate coefficient that is smaller than the quantum transition state theory value by an order of magnitude. This is to be expected on kinematic grounds for a heavy-light-heavy reaction when the light atom transfer coordinate is used as the reaction coordinate, and it clearly precludes the use of transition state theory with this reaction coordinate. As has been shown previously for this problem, a solvent polarization coordinate defined in terms of the expectation value of the proton transfer distance in the ground adiabatic quantum state provides a better reaction coordinate with less recrossing. These results are discussed in light of the wide body of earlier theoretical work on the Azzouz-Borgis model and the considerable range of previously reported values for its proton and deuteron transfer rate coefficients.

References

Feb 9, 1987·Physical Review Letters·M J Gillan
Aug 12, 2004·The Journal of Chemical Physics·Ian R Craig, David E Manolopoulos
Mar 3, 2005·The Journal of Chemical Physics·Takeshi Yamamoto, William H Miller
Apr 20, 2005·The Journal of Chemical Physics·Ian R Craig, David E Manolopoulos
Apr 20, 2005·The Journal of Chemical Physics·Priya V Parandekar, John C Tully
Jul 23, 2005·The Journal of Chemical Physics·Gabriel Hanna, Raymond Kapral
Aug 6, 2005·The Journal of Chemical Physics·Ian R Craig, David E Manolopoulos
Oct 4, 2006·The Journal of Chemical Physics·Bastiaan J Braams, David E Manolopoulos

❮ Previous
Next ❯

Citations

Dec 14, 2011·The Journal of Physical Chemistry. a·Being J Ka, Ward H Thompson
Feb 7, 2013·Physical Chemistry Chemical Physics : PCCP·Yury V SuleimanovF Javier Aoiz
Jan 26, 2010·The Journal of Chemical Physics·Artur R Menzeleev, Thomas F Miller
Jul 16, 2008·The Journal of Chemical Physics·Thomas E Markland, David E Manolopoulos
Jul 12, 2012·The Journal of Chemical Physics·S Wolf, E Curotto
Mar 1, 2012·The Journal of Chemical Physics·Thomas E MarklandEran Rabani
Apr 12, 2013·The Journal of Chemical Physics·Joshua S Kretchmer, Thomas F Miller
Dec 3, 2008·The Journal of Chemical Physics·Scott HabershonDavid E Manolopoulos
Dec 9, 2009·The Journal of Chemical Physics·Jeremy O Richardson, Stuart C Althorpe
May 12, 2009·The Journal of Chemical Physics·Rosana Collepardo-GuevaraDavid E Manolopoulos
Nov 26, 2008·The Journal of Chemical Physics·Thomas F Miller
May 27, 2008·The Journal of Chemical Physics·Thomas E MarklandDavid E Manolopoulos
Feb 2, 2011·The Journal of Chemical Physics·Yury V SuleimanovDavid E Manolopoulos
Mar 25, 2011·The Journal of Chemical Physics·Stuart C Althorpe
Feb 18, 2014·The Journal of Chemical Physics·Artur R MenzeleevThomas F Miller
Dec 20, 2012·The Journal of Chemical Physics·Philip ShushkovJohn C Tully
Feb 10, 2011·The Journal of Chemical Physics·Jeremy O Richardson, Stuart C Althorpe
Jun 24, 2014·The Journal of Chemical Physics·Mariana RossiDavid E Manolopoulos
Jul 17, 2014·The Journal of Chemical Physics·S Wolf, E Curotto
Nov 21, 2015·Journal of Chemical Theory and Computation·William J GloverBenjamin J Schwartz
Feb 16, 2015·The Journal of Chemical Physics·David M WilkinsLiem X Dang
Aug 16, 2013·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Chia Shen SowGabriel Hanna
Mar 12, 2016·Journal of Chemical Theory and Computation·Xiaolu ChengRyan P Steele
Apr 10, 2015·The Journal of Chemical Physics·Timothy J H HeleStuart C Althorpe
May 10, 2016·The Journal of Chemical Physics·Timothy J H Hele, Stuart C Althorpe
Jul 3, 2016·The Journal of Chemical Physics·Chun-Yaung LuArthur F Voter
Nov 30, 2016·Faraday Discussions·David Chandler, David E Manolopoulos
Jul 7, 2017·Chemical Society Reviews·Andrew J Orr-Ewing
Jun 21, 2017·The Journal of Physical Chemistry Letters·Farnaz A Shakib, Pengfei Huo
Feb 25, 2020·Physical Chemistry Chemical Physics : PCCP·Wei FangJeremy O Richardson
Dec 29, 2017·Structural Dynamics·Konstantin KarandashevJeremy O Richardson
Jan 18, 2018·Physical Review Letters·Wei FangAngelos Michaelides
Jul 2, 2018·The Journal of Chemical Physics·Kenneth A JungVictor S Batista

❮ Previous
Next ❯

Methods Mentioned

BETA
nuclear magnetic resonance

Software Mentioned

MT
VTST
QTST
RPMD
MDQT

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 Chemical Physics
Rosana Collepardo-GuevaraDavid E Manolopoulos
The Journal of Chemical Physics
Ian R Craig, David E Manolopoulos
The Journal of Chemical Physics
Ian R Craig, David E Manolopoulos
The Journal of Chemical Physics
Thomas E MarklandDavid E Manolopoulos
© 2022 Meta ULC. All rights reserved