Computational data for Epimeric Face-Selective Oxidations and Diastereodivergent Transannular Oxonium Ion Formation-Fragmentations: Computational Modelling and Total Syntheses of 12-Epoxyobtusallene IV, 12-Epoxyobtusallene II, Obtusallene X, Marilzabicycloallene C and Marilzabicycloallene D

DOI: 10.14469/hpc/1919 Metadata

Created: 2016-11-20 07:43

Last modified: 2016-11-20 08:03

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Co-author: Andrew White
Co-author: D. Christopher Braddock
Co-author: James Clarke
Co-author: Karl Bonney
Co-author: Muhammad Yaqoob
Co-author: Savade Solanki

Description

Gaussian 09 Rev D.01 and E.01 calculations.

Member of collection / collaboration

DOIDescription
10.14469/hpc/1116 Epimeric Face-Selective Oxidations and Diastereodivergent Transannular Oxonium Ion Formation-Fragmentations: Computational Modelling and Total Syntheses of 12-Epoxyobtusallene IV, 12-Epoxyobtusallene II, Obtusallene X, Marilzabicycloallene C and Marilzabicycloallene D

Members

DOIDescription
10.14469/hpc/1312 6-Cl...HOMe x-ray conformation methanol TS Def2-TZVPPD, reactant freq
10.14469/hpc/1235 oxonium cation 12...Br(-) x-ray conformation methanol TS Def2-TZVPPD, reactant
10.14469/hpc/1231 12: x-ray conformation methanol TS Def2-TZVPPD BF4 ion pair, top face freq
10.14469/hpc/1229 oxonium cation 12...Br(-) x-ray conformation methanol TS Def2-TZVPPD, reactant
10.14469/hpc/1193 9: x-ray conformation methanol TS Def2-TZVPPD BF4 ion pair, top face, reactant freq
10.14469/hpc/1204 12...HOMe X-ray conformation methanol TS Def2-TZVPPD + MeOH solvent reactant
10.14469/hpc/1216 oxonium cation 12...(-) OMe x-ray conformation methanol TS Def2-TZVPPD, reactant
10.14469/hpc/658 9: x-ray conformation methanol TS Def2-TZVPPD BF4 ion pair, top face
10.14469/hpc/715 6: x-ray conformation methanol TS Def2-TZVPPD BF4 ion pair, top face
10.14469/hpc/639 12-Cl...HOMe x-ray conformation methanol TS Def2-TZVPPD
10.14469/hpc/681 9-Cl...HOMe x-ray conformation methanol TS Def2-TZVPPD lower conformation
10.14469/hpc/641 6-Cl...HOMe x-ray conformation methanol TS Def2-TZVPPD
10.14469/hpc/538 12...HOMe X-ray conformation methanol TS Def2-TZVPPD + MeOH solvent
10.14469/hpc/480 9...HOMe X-ray conformation methanol TS Def2-TZVPPD + MeOH solvent
10.14469/hpc/679 12-epoxide product freq
10.14469/hpc/628 concerted opening of protonated epoxide cation by methanol TS C...O formation
10.14469/hpc/629 Concerted opening of protonated epoxide cation by methanol TS C...O formation iso
10.14469/hpc/655 epoxide cation by methanol, product oxonium cation as resting state, MeOH in 9
10.14469/hpc/680 12 reactant ...HOMe x-ray conformation methanol Def2-TZVPPD freq
10.14469/hpc/653 12R-B calculated NBO analysis. X-ray conformation, methanol, Def2-TZVPPD BF4 ion pair on top face.

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