Theoretical studies in the realm of chemical reactivity: Noncatalytic and catalytic reactions
✍ Scribed by Rudolf Zahradník
- Publisher
- Elsevier Science
- Year
- 1993
- Weight
- 551 KB
- Volume
- 82
- Category
- Article
- ISSN
- 0304-5102
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Semi-empirical calculations of isolated diamines and model anhydrides and of their interaction energy, AE, have been made. Reactivity indices of diamines and dianhydrides (atom charges, characteristics of frontier orbitals) have been found. Analysis of the AE components has shown that chemical struc
The interaction between the molecules ethylene and cis-NzH2 has been studied using a double-zeta gaussian basis in a series of ab initio SCF calculations. The results obtained indicate that the synchronous hydrogen transfer reaction is a onestep reaction having an activation energy of around 60 kcal