A Combination of Computational and Experimental Studies to Correlate Electronic Structure and Reactivity of Donor–Acceptor Singlet Carbenes
Subhabrata Sen,
Debajit Maiti,
Shweta Singh
et al.
Abstract:Most of the reactivities of donor-acceptor (D-A) singlet carbenes are similar to metal carbenoids. However, the lone pair at the carbenoid carbon, coordinated with metal, is free in D-A carbene thereby making it nucleophilic as well. Herein, DFT optimized structural features of D-A carbene has been investigated and is compared with rhodium-carbenoid. It was observed that, when a D-A carbene reacts with cyclic-1,3-diones in different ethereal solvents, it is the lone pair at the sp2 orbital of the carbene abstr… Show more
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