Name
Title | ||
|---|---|---|
Prediction of approximate transition states by Bell-Evans-Polanyi principle: II. Gas phase unimolecular decomposition of methyldioxirane |
Abstract | ||
|---|---|---|
We apply a model of the Bell-Evans-Polanyi principle (BEP) proposed in the accompanying article (Part I) and CASSCF wave functions to locate approximate transition structures for the unimolecular decomposition of methyldioxirane (1) into methyldioximethane (2) and 2 into acetic acid (3), formyl acetate (4), and CO2 + CH4 (5), respectively. The model provides very good starting geometries for the transition structure search except for the dissociation step into CO2 + CH4. In this case, the minimum crossing point of the interaction between the two quadratic surfaces centered in 2 and CO2 + CH4 is an acceptable starting point for the transition state search. The contribution weights of reactants and products to the transition structure are given in the context of this method. In addition, the relative activation energies are provided at the CASSCF and CCSD(T) levels of theory. (C) 1999 John Wiley & Sons, Inc. |
Year | DOI | Venue |
|---|---|---|
1999 | 10.1002/(SICI)1096-987X(199908)20:11<1130::AID-JCC3>3.0.CO;2-3 | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
transition state location,BEP model,methyldioxirane decomposition | Thermodynamics,Computational chemistry,Chemistry,Transition state,Bronsted-Evans-Polanyi principle,Decomposition | Journal |
Volume | Issue | ISSN |
20 | 11 | 0192-8651 |
Citations | PageRank | References |
0 | 0.34 | 1 |
Authors | ||
4 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Josep Maria Anglada | 1 | 21 | 6.69 |
| E Besalú | 2 | 42 | 6.09 |
| Josep Maria Bofill | 3 | 41 | 12.65 |
| Ramon Crehuet | 4 | 23 | 4.44 |