Oxaphosphetane versus betaine formation in epoxide ring opening by PPh3: a mechanistic probe by ab initio and DFT modeling |
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| Authors: | Anbarasan Kalaiselvan |
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| Institution: | School of Chemistry, Bharathidasan University, Tiruchirappalli 620 024, India |
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| Abstract: | Ab initio and density functional investigations on the deoxygenation of cis-2,3-dimethylepoxide by PPh3 reveal a two-step mechanism. Simultaneous ring-opening and C-C bond rotation facilitates oxaphosphetane formation thereby ruling out the formation of a betaine intermediate and is consistent with the inversion of stereochemistry observed in the reaction. |
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| Keywords: | Deoxygenation Ab initio and DFT modeling Oxaphosphetane Betaine |
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