Paper 1
(tarek H. Musslimani)
Molecular modeling of chemical reactions using Spartan programs has proven to be a useful exercise yielding both thermodynamic and kinetic information about Diels-Alder electrocyclic systems comparable to experiment. The program suite is user friendly for both undergraduate and graduate students not familiar with the details of the computational methods. Equilibrium constants based on the PM3 model, and activation energies based on the B3LYP model, not only compare favorably with experiment but also suggest trends that illustrate known mechanistic principles. The effect of acid catalysis is also accurately reflected.
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