Accurate Proton Affinity and Gas-Phase Basicity Values for Molecules Important in Biocatalysis
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چکیده
منابع مشابه
A Theoretical Study of the Gas-phase Basicity of Molecules Containing Arseniccarbon Multiple Bonds
Gas-phase proton affinities are calculated using ab initio methods for the unknown unsaturated molecules H,CAsH and HCAs as well as for A&I,. The results parallel those previously found by us for the corresponding phosphorus compounds, in that the order of basicities is A&I, > H,CAsH > HCAs. For H,CAsH the C-site and As-site PA’s are nearly equal, while for HCAs protonation is predicted to occu...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry B
سال: 2010
ISSN: 1520-6106,1520-5207
DOI: 10.1021/jp107450n