The Influence of Deuterium Isotope Effects on Structural Rearrangements, Ensemble Equilibria, and Hydrogen Bonding in Protic Ionic Liquids
Sign Up to like & getrecommendations! Published in 2022 at "Chemphyschem"
DOI: 10.1002/cphc.202200557
Abstract: Abstract We report strong isotope effects for the protic ionic liquid triethylammonium methanesulfonate [TEA][OMs] by means of deuterium solid‐state NMR spectroscopy covering broad temperature ranges from 65 K to 313 K. Both isotopically labelled PILs differ in… read more here.
Keywords: hydrogen bonding; protic ionic; deuterium; isotope effects ... See more keywords
Thermal rate coefficients and kinetic isotope effects of the reaction HO + H2O → H2O + OH
Sign Up to like & getrecommendations! Published in 2019 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-019-2495-1
Abstract: Hydrogen-transfer reactions take place in a wide range of chemically active environments. In this work, thermal rate coefficients of the prototypical hydrogen-transfer reaction HO + H2O → H2O + OH and its various isotopologues are computed using both tunneling-corrected transition state… read more here.
Keywords: h2o; rate coefficients; isotope effects; kinetic isotope ... See more keywords
Kinetic isotope effects in oxidation reaction of C2H4 and C2D4 by p-benzoquinone in the Pd2+—HClO4—CH3CN—H2O system
Sign Up to like & getrecommendations! Published in 2017 at "Russian Chemical Bulletin"
DOI: 10.1007/s11172-017-1830-8
Abstract: AbstractKinetic isotope effects (KIE) have been measured for oxidation reactions of ethylene by p-benzoquinone in Pd2+—MeCN—H2O—HClO4 system. Under the conditions of preferred formation of complex Pd(MeCN)(H2O)32+ the ratio between the initial reaction rates $$R_{{C_2}{H_4}} 0/R_{{C_2}{D_4}}… read more here.
Keywords: isotope effects; c2h4 c2d4; h2o; benzoquinone pd2 ... See more keywords
Oxygen binding isotope effects of triazole-based HIV-1 reverse transcriptase inhibitors indicate the actual binding site.
Sign Up to like & getrecommendations! Published in 2017 at "Archives of biochemistry and biophysics"
DOI: 10.1016/j.abb.2017.10.017
Abstract: Binding isotope effects (BIEs) associated with binding of four triazole-based ligands to HIV-1 reverse transcriptase have been calculated at the QM/MM MD level of theory. Two main binding sites: allosteric cavity and RNase H active… read more here.
Keywords: hiv reverse; binding isotope; isotope; isotope effects ... See more keywords
Bromine isotope effects: Predictions and measurements.
Sign Up to like & getrecommendations! Published in 2019 at "Chemosphere"
DOI: 10.1016/j.chemosphere.2019.125746
Abstract: Brominated organic compounds (BOCs), abundant in Nature, originate from its own sources or anthropogenic activity. Many of these compounds are harmful and constitute a serious threat, therefore it is important to study and understand their… read more here.
Keywords: isotope; predictions measurements; isotope effects; effects predictions ... See more keywords
H/D and 12C/13C vapor pressure isotope effects in liquid methylene difluoride studied by density functional theory
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2019.137036
Abstract: Abstract H/D and 12C/13C vapor pressure isotope effects (VPIE’s) in liquid CH2F2 were studies at the mPW1PW91/6-31++G(d) level of theory. The optimized monomer and CH2F2 molecules surrounded by other CH2F2 molecules in optimized CH2F2 clusters… read more here.
Keywords: pressure isotope; isotope effects; 12c 13c; vapor pressure ... See more keywords
Patterns and controls of disequilibrium isotope effects in speleothems: Insights from an isotope-enabled diffusion-reaction model and implications for quantitative thermometry
Sign Up to like & getrecommendations! Published in 2019 at "Geochimica et Cosmochimica Acta"
DOI: 10.1016/j.gca.2019.07.028
Abstract: Abstract Stable isotope composition of speleothems reflects the physicochemical condition of their formation environment such as the local temperature and the isotope composition of surface precipitation, making them one of the best archives of terrestrial… read more here.
Keywords: isotope; isotope effects; water; temperature ... See more keywords
Isotope effects on chemical shifts in the study of hydrogen bonded biological systems.
Sign Up to like & getrecommendations! Published in 2020 at "Progress in nuclear magnetic resonance spectroscopy"
DOI: 10.1016/j.pnmrs.2020.08.001
Abstract: This review deals with biological systems and with deuterium isotope effects on chemical shifts caused by the replacement of OH, NH or SH protons by deuterons. Hydrogen bonding is clearly of central importance. Isotope effects… read more here.
Keywords: chemical shifts; hydrogen; isotope effects; biological systems ... See more keywords
Replication of the Enzymatic Temperature Dependency of the Primary Hydride Kinetic Isotope Effects in Solution: Caused by the Protein Controlled Rigidity of the Donor-Acceptor Centers?
Sign Up to like & getrecommendations! Published in 2019 at "Biochemistry"
DOI: 10.1021/acs.biochem.9b00574
Abstract: The change from temperature independence of the primary (1°) H/D kinetic isotope effects (KIEs) in wild-type enzyme catalyzed H-transfer reactions (∆Ea = EaD - EaH ~ 0) to strong temperature dependence with the mutated enzymes… read more here.
Keywords: temperature; isotope effects; donor acceptor; acceptor centers ... See more keywords
Theoretical Kinetic Isotope Effects in Establishing the Precise Biodegradation Mechanisms of Organic Pollutants.
Sign Up to like & getrecommendations! Published in 2023 at "Environmental science & technology"
DOI: 10.1021/acs.est.2c04755
Abstract: Compound-specific isotope analysis (CSIA) for natural isotope ratios has been recognized as a promising tool to elucidate biodegradation pathways of organic pollutants by microbial enzymes by relating reported kinetic isotope effects (KIEs) to apparent KIEs… read more here.
Keywords: biodegradation pathways; kinetic isotope; isotope effects; organic pollutants ... See more keywords
Mechanistic Dichotomy in Bacterial Trichloroethene Dechlorination Revealed by Carbon and Chlorine Isotope Effects.
Sign Up to like & getrecommendations! Published in 2019 at "Environmental science & technology"
DOI: 10.1021/acs.est.8b06643
Abstract: Tetrachloroethene (PCE) and trichloroethene (TCE) are significant groundwater contaminants. Microbial reductive dehalogenation at contaminated sites can produce nontoxic ethene but often stops at toxic cis-1,2-dichloroethene ( cis-DCE) or vinyl chloride (VC). The magnitude of carbon… read more here.
Keywords: cis dce; chlorine isotope; carbon; isotope effects ... See more keywords