DOI: 10.14469/hpc/11051 Metadata

Created: 2022-08-26 07:01

Last modified: 2025-05-14 09:01

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 calculations

Member of collection / collaboration

DOI	Description
10.14469/hpc/11172	The Mechanism of the Rappe Rearrangement – a stereochemical investigation using Density Functional Theory.

Members

DOI	Description
10.14469/hpc/10965	Rappe, ring opening, Ph (trans), Def2-TZVPP, TS2, G = -3540.465269
10.14469/hpc/10946	Rappe, ring opening, cis, Na(+).4H2O, Def2-TZVPP, TS2, -3348.764479 (GS -3348.782147), DG = 11.1, DDG = 2.1
10.14469/hpc/10954	Rappe, ring opening, GS (trans) for TS2, Na(+).4H2O, wB97XD/Def2-TZVPP, G = -3348.781560
10.14469/hpc/10952	Rappe, ring opening, (trans), Na+.4H2O, Def2-TZVPP, TS2 (GS = -3348.781560), G = -3348.767818, DG = 8.6
10.14469/hpc/11056	Rappe, ring opening, (trans), TS2, Def2-TZVPP, G = -2880.746679, alt OH position on diol anion
10.14469/hpc/11068	Rappe, ring opening, GS for TS2, Ph, trans, wB97XD/Def2-TZVPP G = -3540.471660
10.14469/hpc/10953	Rappe, ring opening, GS (cis) for TS2, Na(+).4H2O, wB97XD/Def2-TZVPP, G = -3348.782147
10.14469/hpc/11075	Rappe, ring opening, GS for TS2, Ph, cis, 4H2O.Na+, wB97XD/Def2-TZVPP, G = -3540.471660
10.14469/hpc/10941	Rappe, ring opening, (cis), TS2, 4H2O.Na+, Def2-SVPP, G = -3347.567270, IRC
10.14469/hpc/11052	Rappe, ring opening, (trans), TS2, Def2-TZVPP, G = -2880.747236, DDG = 1.7
10.14469/hpc/10925	Rappe, ring opening, (trans), Na+.4H2O, Def2-SVPP, TS2, G = -3347.569841, DG = 7.1
10.14469/hpc/10881	Rappe, ring opening, (trans), Def2-SVPP, TS2, G = -2880.052236, IRC
10.14469/hpc/10959	Rappe, ring opening, Ph, (cis), 3H2O.Na+, Def2-TZVPP, TS2, G =-3540.461833
10.14469/hpc/10932	Rappe, ring opening, (trans), Na+.4H2O, Def2-SVPP, TS2, G =-3347.569841, IRC
10.14469/hpc/11055	Rappe, ring opening, TS2, (cis), Def2-TZVPP, G =-2880.742441 (alternative proton removal, higher energy!)
10.14469/hpc/10992	Rappe, ketone + Hydroxide, GS (trans), pre-TS2, wB97XD/Def2-TZVPP, G = -3348.735981, DG = 28.6
10.14469/hpc/11175	The Rappe Rearrangement. Reactant 4 for TS2/3, G = -2880.751741
10.14469/hpc/11227	Rappe Rearrangement. FAIR Data Table 2. Free energies for Cyclisation of dibromoenols. TS2
10.14469/hpc/11053	Rappe, ring opening, (cis), TS2, Def2-TZVPP, G = -2880.744525
10.14469/hpc/10887	Rappe, ring opening, (cis), Def2-SVPP, TS2, G = -2880.050939, IRC
10.14469/hpc/11201	Rappe rearrangement. BicycloOxirane formation, Sn2, cis, GS for TS2/3, 4H2O.Na, Def2-TZVPP, G = -3348.775363
10.14469/hpc/11188	Rappe Rearrangement. BicycloOxirane formation, Sn2, cis, GS for TS2/3, 4H2O.Na, Def2-SVPP, G = -3347.581100
10.14469/hpc/10931	Rappe, ring opening, (cis), TS2, Na.4H2O. Def2-SVPP, G = -3347.567270, DG = 8.7

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