DOI: 10.3390/ijms27209223 ISSN: 1422-0067
A Comprehensive View on the Molecular Mechanism of the Diels–Alder Reaction Between 2,3-Dimethylbutadiene and E-2-Phenyl-1-Nitroethene: CDFT/ELF, 14C Kinetic Isotope Effects, Electron Density Transfers, Reaction Profiles and BET Analyses
Przemysław Woliński, Weronika Łącka, Radomir JasińskiA comprehensive theoretical study of the model Diels–Alder reaction between 2,3-dimethylbutadiene and E-2-phenyl-1-nitroethene was performed. This work uniquely combines experimentally measured kinetic isotope effects with DFT calculations. The results not only provide insight into the nature of the reaction under study but also provide information on how well different levels of theory can predict the key geometric parameters of the transition states of Diels–Alder reactions with the participation of carbodienes and conjugated nitroalkenes.