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Free keywords:
catalysis; density functional calculations; enantioselectivity; epoxides, radicals
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.
