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1 article(s) from Gomes, Leticia A.

Understanding the origin of stereoselectivity in the photochemical denitrogenation of 2,3-diazabicyclo[2.2.1]heptene and its derivatives with non-adiabatic molecular dynamics

Leticia A. Gomes and
Steven A. Lopez

Beilstein J. Org. Chem. 2025, 21, 2007–2020, doi:10.3762/bjoc.21.156

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Scheme 1: Applications of bicyclo[1.1.0]butane (a) and bicyclo[2.1.0]pentane (b). Molecules with biological a...

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Scheme 2: Diastereoselectivity in the direct photolysis of 2,3-diazabicyclo[2.2.1]hept-2-enes.

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Scheme 3: Mechanism for the photodenitrogenation of DBH proposed in the literature.

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Figure 1: CASSCF(8,9) active space of 1 with average electron occupancies. Orbitals were calculated at the SA...

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Figure 2: Absorption spectra and geometric overlays corresponding to Wigner-sampled geometries of 1 (a), 3 (b...

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Figure 3: Minimum energy path using XMS-CASPT2(8,9)/ANO-S-VDZP for 1 (a), 3 (b), and 5 (c). The dots on the g...

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Figure 4: (a) The bond lengths we calculated are depicted. σ_CN bonds plotted against each other for 1 (b), 3 ...

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Figure 5: (a) Geometrical parameters. Plots show trajectories for a 1 ps NAMD simulation with CASSCF (8,9)/AN...

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Figure 6: (a) Geometrical parameters. H–C–C–C dihedral angles plotted against each other for S₁-to-S₀ hopping...

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Figure 7: The minimum energy conical intersection geometries are shown for the partially inverted hopping poi...

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Published 06 Oct 2025

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