Aurell, Maria J.; González-Cardenete, Miguel A.; Zaragoza, Ramon J.(The Royal Society of Chemistry, 2018)
[EN] A new mechanism for the classic internal nucleophilic substitution reactions SNi by means of computational studies in the gas-phase, DCM and acetonitrile is reported. Despite the importance of the SNi mechanism, since ...
Zaragoza, Ramón J.; Aurell, Maria J.; González-Cardenete, Miguel A(The Royal Society of Chemistry, 2018)
[EN] The NHC-catalysed enantioselective cycloaddition of ketenes to 3-aroylcoumarins to yield dihydrocoumarin-fused dihydropyranones has been investigated using DFT methods at the B3LYP/6-31G* and MPWB1K/6-311G** computational ...