Understanding the higher–order cycloaddition reactions of heptafulvene, tropone, and its nitrogen derivatives, with electrophilic and nucleophilic ethylenes inside the molecular electron density theoryElectronic supplementary information (ESI) available: Study of the Diels–Alder reactions of cyclohexadiene 22 with ethylene 16, DCE 17, and CKA 9. Figure with the ωB97X-D/6-311G(d, p) geometry of the TS involved in the N-DA reaction between butadiene 26 and ethylene 16. Figure with the ωB97X-D/6-311G(d, p) geometry of MC-B4-II. Figures with the ωB97X-D/6-311G(d, p) geometries of the TSs involved in the cycloaddition reactions of imine 14, ylidenehydrazine 15 and tropone 1 with ethylene 16, DCE 17, and CKA 9. Table with the ωB97X-D/6-311G(d, p) total energies of the stationary points involved in the cycloaddition reactions of the CHT derivatives 1, 13–15 with ethylene 16, DCE 17, and CKA 9. ωB97X-D/6-311G(d, p) gas phase Cartesian coordinates of the stationary points involved in the cycloaddition reactions of the CHT derivatives 1, 13–15 with ethylene 16, DCE 17, and CKA 9. See DOI: https://doi.org/10.1039/d2nj01540d

Understanding the higher–order cycloaddition reactions of heptafulvene, tropone, and its nitrogen derivatives, with electrophilic and nucleophilic ethylenes inside the molecular electron density theoryElectronic supplementary information (ESI) available: Study of the Diels–Alder reactions of cyclohexadiene 22 with ethylene 16, DCE 17, and CKA 9. Figure with the ωB97X-D/6-311G(d, p) geometry of the TS involved in the N-DA reaction between butadiene 26 and ethylene 16. Figure with the ωB97X-D/6-311G(d, p) geometry of MC-B4-II. Figures with the ωB97X-D/6-311G(d, p) geometries of the TSs involved in the cycloaddition reactions of imine 14, ylidenehydrazine 15 and tropone 1 with ethylene 16, DCE 17, and CKA 9. Table with the ωB97X-D/6-311G(d, p) total energies of the stationary points involved in the cycloaddition reactions of the CHT derivatives 1, 13–15 with ethylene 16, DCE 17, and CKA 9. ωB97X-D/6-311G(d, p) gas phase Cartesian coordinates of the stationary points involved in the cycloaddition reactions of the CHT derivatives 1, 13–15 with ethylene 16, DCE 17, and CKA 9. See DOI: https://doi.org/10.1039/d2nj01540d