Journal
CHEMPHYSCHEM
Volume 24, Issue 17, Pages -Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.202300370
Keywords
density functional calculations; hydroaminoalkylation; methylenecyclopropanes; multiple conformers; titanium
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Hybrid Density Functional Theory (DFT) calculations were used to investigate the multiple conformers of the insertion reactions of a methylenecyclopropane into the Ti-C bond of two differently α-substituted titanaaziridines. The calculations explained the experimentally observed differences in regioselectivity between catalytic hydroaminoalkylation reactions and corresponding stoichiometric reactions. The study also provided insights into the lack of reactivity of α-phenyl-substituted titanaaziridines and the diastereoselectivity of the reactions.
Hybrid Density Functional Theory (DFT) calculations for multiple conformers of the insertion reactions of a methylenecyclopropane into the Ti-C bond of two differently & alpha;-substituted titanaaziridines explain the experimentally observed differences in regioselectivity between catalytic hydroaminoalkylation reactions of methylenecyclopropanes with & alpha;-phenyl-substituted secondary amines and corresponding stoichiometric reactions of a methylenecyclopropane with titanaaziridines, which can only be achieved with & alpha;-unsubstituted titanaaziridines. In addition, the lack of reactivity of & alpha;-phenyl-substituted titanaaziridines as well as the diastereoselectivity of the catalytic and stoichiometric reactions can be understood.
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