Quantum chemical study of the thermolysis of thiochroman
Thermal decomposition of thiochroman has been examined by the AM1 method using unrestricted Hartree-Fock calculations. This thermolysis takes place through two routes, and the activation energies of the rate-determining steps of the routes ( I) and ( II) are 198.233 and 202.296 kJ mol −1, respective...
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| Published in | Journal of molecular structure. Theochem Vol. 331; no. 3; pp. 245 - 248 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
Elsevier B.V
10.02.1995
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| Online Access | Get full text |
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| Summary: | Thermal decomposition of thiochroman has been examined by the AM1 method using unrestricted Hartree-Fock calculations. This thermolysis takes place through two routes, and the activation energies of the rate-determining steps of the routes (
I) and (
II) are 198.233 and 202.296 kJ mol
−1, respectively. |
|---|---|
| ISSN: | 0166-1280 1872-7999 |
| DOI: | 10.1016/0166-1280(94)03889-S |