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ZPE-s scaled by a factor of 0.989, as recommended for the Becke3LYP/6-311G* level, see:
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At the B3LYP/6-31G* level
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-1) by shock tube technic. Consequently, benzocyclobutene exhibits a greater stability (11.1 kcal/mol) than the corresponding o-xylylene (see, Ref. 15c)
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-1) by shock tube technic. Consequently, benzocyclobutene exhibits a greater stability (11.1 kcal/mol) than the corresponding o-xylylene (see, Ref. 15c).
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For studies concerning the reactivity and the endo-exo selectivity in Diels-Alder reaction of o-xylylene, see:
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For studies concerning the reactivity and the endo-exo selectivity in Diels-Alder reaction of o-xylylene, see: Di Valentin C., Freccero M., Sarzi-Amadè M., Zanaletti R. Tetrahedron. 56:2000;2547-2559.
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Total energy (hartree): propene, -117.94563; trans-dimethyltetraline, -467.05166. Corminboeuf et al. have performed at the B3LYP/6-31G* level of theory the reaction path of the Diels-Alder reaction of
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Total energy (hartree): propene, -117.94563; trans-dimethyltetraline, -467.05166. Corminboeuf et al. have performed at the B3LYP/6-31G* level of theory the reaction path of the Diels-Alder reaction of 1b and ethene, the activation barrier is found to be 8.2 kcal/mol, and the tetraline is 68.9 kcal/mol more stable than the reactants, see: Corminboeuf C., Heine T., Weber J. Org. Lett. 5:2003;1127-1130.
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