MPW1K Performs Much Better than B3LYP in DFT Calculations on Reactions that Proceed by Proton-Coupled Electron Transfer (PCET).

Journal of Chemical Theory and Computation
Mark LingwoodWeston Thatcher Borden

Abstract

DFT calculations have been performed with the B3LYP and MPW1K functional on the hydrogen atom abstraction reactions of ethenoxyl with ethenol and of phenoxyl with both phenol and alpha-naphthol. Comparison with the results of G3 calculations shows that B3LYP seriously underestimates the barrier heights for the reaction of ethenoxyl with ethenol by both proton-coupled electron transfer (PCET) and hydrogen atom transfer (HAT) mechanisms. The MPW1K functional also underestimates the barrier heights, but by much less than B3LYP. Similarly, comparison with the results of experiments on the reaction of phenoxyl radical with alpha-naphthol indicates that the barrier height for the preferred PCET mechanism is calculated more accurately by MPW1K than by B3LYP. These findings indicate that the MPW1K functional is much better suited than B3LYP for calculations on hydrogen abstraction reactions by both HAT and PCET mechanisms.

References

Feb 6, 1999·Annual Review of Physical Chemistry·R I Cukier, D G Nocera
Apr 20, 2001·Accounts of Chemical Research·S Hammes-Schiffer

❮ Previous
Next ❯

Citations

Nov 19, 2013·Journal of Computer-aided Molecular Design·El Hassane AnouarPatrick Trouillas
Jun 19, 2012·Chemical Reviews·David R WeinbergThomas J Meyer
Dec 25, 2009·Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry·Ram Prasad BoraRajeev Prabhakar
Mar 6, 2015·Biochemistry·Jeffrey J Warren, James M Mayer
Aug 31, 2016·Topics in Current Chemistry·David C MillerRobert R Knowles
Jun 21, 2011·The Journal of Physical Chemistry Letters·James M Mayer
Dec 26, 2013·The Journal of Physical Chemistry. B·Taichi Inagaki, Takeshi Yamamoto
Mar 19, 2009·Journal of the American Chemical Society·Christopher R WaidmannJames M Mayer
Feb 4, 2010·Journal of the American Chemical Society·Xinqiang FangChaozhong Li
Nov 29, 2012·The Journal of Organic Chemistry·Akhilesh K Sharma, Raghavan B Sunoj
Jan 29, 2017·Chemistry : a European Journal·Laia Vilella-ArribasCristina Tejel
Aug 16, 2016·Physical Chemistry Chemical Physics : PCCP·Shuang ZhaoZe-Sheng Li
Aug 16, 2012·Angewandte Chemie·Deepthi Jose, Ayan Datta
May 9, 2012·Angewandte Chemie·Wenzhen LaiSason Shaik
Feb 14, 2008·Journal of Computational Chemistry·Jong Chan KimYoung-Kyu Han
May 26, 2009·Dalton Transactions : an International Journal of Inorganic Chemistry·Timofei Privalov
Jan 29, 2020·Environmental Science. Processes & Impacts·Tifany L Torralba-SanchezPaul G Tratnyek
Jan 22, 2013·Journal of Computational Chemistry·Liudmyla K SviatenkoJerzy Leszczynski
Mar 7, 2021·International Journal of Molecular Sciences·Pauline ChazelasJérôme Guillard
Dec 20, 2007·The Journal of Organic Chemistry·Sara H KyneHiroshi Matsubara
Mar 16, 2007·Biochemistry·Arnab MukherjeeJustine P Roth
Oct 14, 2008·The Journal of Organic Chemistry·Burkhard O JahnErnst Anders
Aug 25, 2009·The Journal of Organic Chemistry·Dipankar RoyRaghavan B Sunoj
Jul 10, 2021·The Journal of Chemical Physics·Alastair J A PriceErin R Johnson
Oct 12, 2010·Chemical Reviews·Jeffrey J WarrenJames M Mayer
Feb 20, 2013·The Journal of Physical Chemistry. a·Florent Di MeoPatrick Trouillas
Aug 28, 2021·ACS Applied Materials & Interfaces·Jordan BritoSvetlana A Sukhishvili
Sep 1, 2021·Journal of Molecular Modeling·Samira MahmoudiMohammad Hossein Asgarshamsi

❮ 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.