Isotope effects for formaldehyde plus hydrogen addition and abstraction reactions: rate calculations including tunnelling
نویسندگان
چکیده
منابع مشابه
High-level direct-dynamics variational transition state theory calculations including multidimensional tunneling of the thermal rate constants, branching ratios, and kinetic isotope effects of the hydrogen abstraction reactions from methanol by atomic hydrogen.
We report a detailed theoretical study of the hydrogen abstraction reaction from methanol by atomic hydrogen. The study includes the analysis of thermal rate constants, branching ratios, and kinetic isotope effects. Specifically, we have performed high-level computations at the MC3BB level together with direct dynamics calculations by canonical variational transition state theory (CVT) with the...
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Kinetic Isotope effects (KIEs) have long served as a probe for the mechanisms of both enzymatic and solution reactions. Here, we discuss various models for the physical sources of KIEs, how experimentalists can use those models to interpret their data, and how the focus of traditional models has grown to a model that includes motion of the enzyme and quantum mechanical nuclear tunneling. We the...
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Hydrogen isotope fractionation in the photolysis of formaldehyde T. S. Rhee, C. A. M. Brenninkmeijer, and T. Röckmann Korea Polar Research Institute, Incheon, Korea Atmospheric Chemistry Division, Max Planck Institute for Chemistry, Mainz, Germany Institute for Marine and Atmospheric Research Utrech, Utrecht University, Utrecht, The Netherlands Received: 2 August 2007 – Accepted: 15 August 2007...
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Much work has gone into understanding the physical basis of the enormous catalytic power of enzymes over the last 50 years or so. Nevertheless, the detailed mechanism used by Nature's catalysts to speed chemical transformations remains elusive. DHFR (dihydrofolate reductase) has served as a paradigm to study the relationship between the structure, function and dynamics of enzymatic transformati...
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ژورنال
عنوان ژورنال: Monthly Notices of the Royal Astronomical Society
سال: 2011
ISSN: 0035-8711
DOI: 10.1111/j.1365-2966.2011.18329.x