Orbital-Driven Insights into Enantioselective Hydrofunctionalization of Alkenes Catalyzed by Co-Salen Complexes: Study on Singlet and Triplet States.

• Tác giả: Puneet Gupta, Shivangi Gupta, Parveen Rawal
• Ngôn ngữ: eng
• Ký hiệu phân loại: 152.143 Brightness perception
• Thông tin xuất bản: Germany : ChemPlusChem , 2025
• Bộ sưu tập: NCBI
• ID: 715489
• Chủ đề: 1. Orbital; 2. Driven; 3. Insights

Tóm tắt

The Co(salen) ([LCo(II)]) mediated hydrofunctionalization of alkenes is a highly significant method for forming enantioselective products. In this work, we conducted comprehensive computational investigations to gain insights of the reaction mechanism. The orbital analysis and intrinsic bond orbital analysis (IBO) were utilized to unravel the flow of electrons during the progress of the reaction. We explored various spin state surfaces to understand the possible pathways for the reaction. Initially, [LCo(II)] reacts with an oxidant tertbutyl peroxybenzoate, yielding [LCo(III)OC(O)Ph] and [LCo(III)O