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Synthetic and Computational Evaluation of Regiodivergent Epoxide Opening for Diol and Polyol Synthesis

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Shi,  Lili
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Anoop,  Anakuthil
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Neese,  Frank
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Citation

Gansäuer, A., Karbaum, P., Schmauch, D., Einig, M., Shi, L., Anoop, A., et al. (2014). Synthetic and Computational Evaluation of Regiodivergent Epoxide Opening for Diol and Polyol Synthesis. Chemistry – An Asian Journal, 9(8), 2289-2294. doi:10.1002/asia.201402159.


Cite as: http://hdl.handle.net/21.11116/0000-0007-A81A-F
Abstract
In a combined synthetic and computational study, the factors governing the selectivity of the titanocene(III)‐catalyzed regiodivergent epoxide opening (REO) with Kagan’s complex via electron transfer leading to derivatives of 1,2‐, 1,3‐, and 1,4‐diols were investigated. In this manner, valuable building blocks for the synthesis of 1,3‐ and 1,4‐diols were identified. The computational study provides crucial structural features and energies of the transition states of ring opening that are important for the design of more selective catalysts.