Peer-reviewedCC BY 4.0International Journal of Molecular Sciences
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
- 1Cracow University of Technology, Faculty of Chemical Engineering and Technology, Warszawska 24, 31-155 Cracow, Poland
Abstract
A 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.
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BibTeX
@article{wolinski2026comprehensive,
title = {{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}},
author = {Przemysław Woliński and Weronika Łącka and Radomir Jasiński},
journal = {International Journal of Molecular Sciences},
year = {2026},
month = oct,
doi = {10.3390/ijms27209223},
url = {https://www.mdpi.com/1422-0067/27/20/9223},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - 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
AU - Przemysław Woliński
AU - Weronika Łącka
AU - Radomir Jasiński
PY - 2026
DA - 2026/10/17
JO - International Journal of Molecular Sciences
DO - 10.3390/ijms27209223
UR - https://www.mdpi.com/1422-0067/27/20/9223
AB - A 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.
SN - 1422-0067
ER -