Geetha, K. ; Sastry, G. Narahari (2003) Methyl and vinyl substituted 1H-, 2H-, and 3H-phospholes and their Diels-Alder reactions with ethylene: a semiempirical AM1 study Indian Journal of Chemistry - Section A: Inorganic, Physical, Theoretical and Analytical Chemistry, 42A (1). pp. 11-18. ISSN 0376-4710
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Abstract
The equilibrium geometries and the relative stabilities of all the possible isomers of phospho le, methylphosphole and vinylphosphole have been estimated using the semiempirical AM1 method. The Diels-Alder transition states and products between each of these isomers, with ethylene as dienophile, have been located. AM1 results show that 2H-phosphole is more stable than 3H-phosphole by 3.6 kcal mol-1 which is in turn more stable than 1H-phosphole by about 6.0 kcal mol-1. The Diels-Alder activation energies of 2H-phospholes are much lower compared to those involving 1H- and 3H-phospholes. Either methyl or vinyl substitution does not alter the broad features in the activation and reaction energies compared to the parent compound.
Item Type: | Article |
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Source: | Copyright of this article belongs to National Institute of Science Communication and Information Resources. |
ID Code: | 106549 |
Deposited On: | 01 Feb 2018 11:47 |
Last Modified: | 01 Feb 2018 11:47 |
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