Search for transition states with external forces
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26821
Abstract: It is much more difficult to find on the potential energy surface (PES) a transition state (TS) than a local minimum (LM). We propose a new methodology which makes this task much easier. Applying external… read more here.
Keywords: transition state; search transition; external forces; transition states ... See more keywords
Transition state optimization of periodic systems using delocalized internal coordinates
Sign Up to like & getrecommendations! Published in 2018 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-018-2367-0
Abstract: In this work, we adapt our algorithm for relaxations of periodic systems (Bucko et al. in J Chem Phys 122: 124508, 2005) in delocalized internal coordinates of Baker et al. (J Chem Phys 105: 192, 1996)… read more here.
Keywords: transition; internal coordinates; delocalized internal; periodic systems ... See more keywords
Computational study on the hydrolysis of halomethanes
Sign Up to like & getrecommendations! Published in 2018 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-018-2389-7
Abstract: The hydrolysis reactions of methane and halomethanes have been systematically investigated using density functional theory. These reactions may occur via a metathesis mechanism and a direct-elimination mechanism, metathesis being the predominant pathway with the formation… read more here.
Keywords: computational study; hydrolysis; study hydrolysis; h2o molecules ... See more keywords
Mechanism and regioselectivity of electrophilic aromatic nitration in solution: the validity of the transition state approach
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-017-3561-z
Abstract: The potential energy surfaces in gas phase and in aqueous solution for the nitration of benzene, chlorobenzene, and phenol have been elucidated with density functional theory at the M06-2X/6-311G(d,p) level combined with the polarizable continuum… read more here.
Keywords: nitration; rate determining; transition; solution ... See more keywords
Theoretical studies on chiral formamide-mediated asymmetric allylation of aldimines
Sign Up to like & getrecommendations! Published in 2019 at "Journal of the Iranian Chemical Society"
DOI: 10.1007/s13738-019-01795-z
Abstract: Abstract The enantioselective allylation of simple aldimines has been studied making use of density functional theory calculations. The proposed reaction mechanism includes eight possible transition-state structures, four of them leading to the R and four… read more here.
Keywords: theoretical studies; studies chiral; chiral formamide; allylation ... See more keywords
Structure of the microbial carboxypeptidase T complexed with the transition state analog N-sulfamoyl-l-lysine.
Sign Up to like & getrecommendations! Published in 2020 at "Biophysical chemistry"
DOI: 10.1016/j.bpc.2020.106535
Abstract: Carboxypeptidase T (CPT) from Thermoactinomyces vulgaris (EC 3.4.17.18) has a broad substrate specificity, the mechanism of which remains unclear. It cleaves off arginine residues by 10, and lysine residues by 100 times worse than hydrophobic… read more here.
Keywords: carboxypeptidase; sulfamoyl lysine; structure; analog sulfamoyl ... See more keywords
Direct Observation of Transition-State Dynamics during Folding Reactions
Sign Up to like & getrecommendations! Published in 2017 at "Biophysical Journal"
DOI: 10.1016/j.bpj.2016.11.913
Abstract: The formation of complex structures in biomolecules typically involves thermally-activated crossing of an energy barrier. The unstable transition states in the barrier region dominate the folding dynamics and are thus of critical importance for understanding… read more here.
Keywords: state dynamics; barrier region; transition; transition state ... See more keywords
Designing Reactions with Post-Transition-State Bifurcations: Asynchronous Nitrene Insertions into C–C σ Bonds
Sign Up to like & getrecommendations! Published in 2019 at "Chem"
DOI: 10.1016/j.chempr.2018.10.019
Abstract: Summary Discoveries of chemical reactions with potential energy surfaces with post-transition-state bifurcations are increasing in frequency. Although such potential energy surface features are often discovered accidentally, we demonstrate here that they can be designed rationally.… read more here.
Keywords: transition state; post transition; state bifurcations;
Tunnelling in cyclocarbenes: An application of Semiclassical Transition State Theory in reduced dimensions
Sign Up to like & getrecommendations! Published in 2019 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2019.136783
Abstract: Abstract Methods to calculate rates of chemical reactions ab initio, in reduced dimensions, using Semiclassical Transition State Theory have recently been formulated. Here we further develop its application to unimolecular reactions where the choice of… read more here.
Keywords: transition state; state theory; reduced dimensions; semiclassical transition ... See more keywords
The transition state conformational effect on the activation energy of ethyl acetate neutral hydrolysis
Sign Up to like & getrecommendations! Published in 2019 at "Heliyon"
DOI: 10.1016/j.heliyon.2019.e02409
Abstract: We report a first-principles study on ethyl acetate neutral hydrolysis in which we focus on the activation energy variation resulting from the conformational effect in the transition state. We use the conformers of ethyl formate,… read more here.
Keywords: transition state; ethyl acetate; activation energy; activation ... See more keywords
The aromatic character of the transition state structures (TSs) involved in pseudocyclic reactions of fluorinated compounds
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Fluorine Chemistry"
DOI: 10.1016/j.jfluchem.2019.109421
Abstract: Abstract The definition of aromaticity and their measure were taken considerable attention in the past years. Generally, the aromaticity was frequently described as an electron delocalization pattern within a cyclic structure, characterized by unusual stability.… read more here.
Keywords: fluorinated compounds; state structures; reactions fluorinated; tss involved ... See more keywords