Abstract：
:The origin of the enantio- and regioselectivity of ring-opening reaction of oxabicyclic alkenes catalyzed by rhodium/Josiphos has been examined using M06-2X density functional theory(DFT). DFT calculations predict a 98% ee for the enantioselectivity and only the 1,2-trans product as one regio- and diastereomer, in excellent agreement with experimental results. The solvent tetrahydrofuran(THF) plays a key role in assisting nucleophilic attack. Orbital composition analysis of the LUMO and the NPA atomic charge calculations were conducted to probe the origins of the regioselectivity. The orbital composition analysis reveals two potential electrophilic sites of the Rh-π-allyl intermediate M3 and the NPA atomic charges demonstrate that Cα carries more positive charges than Cγ, which suggests that Cα is the electrophilic site.
journal_name
Sci Repjournal_title
Scientific reportsauthors
Qi ZH,Zhang Y,Gao Y,Zhang Y,Wang XW,Wang Ydoi
10.1038/srep40491subject
Has Abstractpub_date
2017-01-11 00:00:00pages
40491issn
2045-2322pii
srep40491journal_volume
7pub_type
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