Browsing by Subject "Computational Chemistry"
Now showing items 1-6 of 6
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COMPUTATIONAL MODEL OF THE CATALYTIC CYCLE OF ORGANOSELENIUM ANTIOXIDANTS
(2012-07-31)The chemistry of the enzyme glutathione peroxidase and synthetic organoselenium enzyme mimics has been a significant research interest for more than three decades. In this work, the results of a computational study employing ... -
Computational Models of Organotin-Mediated Alkylation of Diols
(2013-08-29)Dialkylstannylene acetals are tin-containing species employed extensively as intermediates to facilitate high-yielding and regioselective monosubstitution reactions of diols or polyols with various electrophiles, which is ... -
A Computational Study of Cyclic Alkynes and the Search for Selectivity in the Cycloadditions of Substituted Cyclohexynes
In this work, the geometric and electronic properties of five- to twelve-membered cyclic alkynes have been studied computationally. The data reveal two regimes that have a transition point at a ring size of eight. The data ... -
LIMITATIONS AND EXTENSIONS OF THE MAKISHIMA MACKENZIE MODEL
(2014-10-22)The Makishima Mackenzie model, used to predict the elastic properties of glass, is explored in terms of both accuracy and predictive properties. Its limitations are outlined, in particular for borate glass, and a new ... -
Local Stability Analysis of Hydrogen Bonding and Other Non-Covalent Interactions
(2014-12-11)Bader's quantum theory of atoms in molecules (QTAIM) is used to evaluate local atomic stabilities in clusters of molecules. The total energy of a molecular system is decomposed into atomic contributions determined quantum ... -
Stereochemical Aspects in the Interrupted Nazarov Reaction of Allenyl Vinyl Ketones: A Computational Study
(2014-07-24)Transition state models are often invoked to explain stereochemical outcomes in chemical reactions. The relevance of these models to correctly predict these outcomes can be further validated by studying reactions where ...
