Regioselective epoxidation of substituted bromoallenes.
DOI: 10.14469/hpc/442 Metadata
Created: 2016-04-28 17:42
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Co-author: Andrew White Co-author: Areeb Mahtey Co-author: D. Christopher Braddock
Description
Quantum DFT calculations for the epoxidation transition state involving dimethyl dioxirane and bromoallenes 1,3-di-substituted with bulky groups. Note: The data is split across three sections (files, members and associated DOIs) for legacy reasons. The files are outputs that were not originally published at the time of calculations. The members are outputs published to this repository. The associated DOIs are outputs that were published to other repositories and not this one (DSpace-SPECTRa and Figshare)
Files
Filename | Size | Type | Description |
---|---|---|---|
23-epoxide-3272.745691-10.14469-ch-20809.log | 701KB | chemical/x-gaussian-log | TS for 2,3-epoxidation of 1,3-di-tert-butyl bromoallene, TZVP basis set |
12-epoxide-3272.741646-10.14469-ch-20810.log | 936KB | chemical/x-gaussian-log | TS for 1,2-epoxidation of 1,3-di-tert-butyl bromoallene, TZVP basis set, higher energy conformation |
12-epoxide-3272.747998=1.4.log | 586KB | chemical/x-gaussian-log | TS for 1,2-epoxidation of 1,3-di-tert-butyl bromoallene, TZVP basis set, lower energy conformation, Free energy barrier 24.78 kcal/mol |
TS2-3272.836396-87229.log | 507KB | chemical/x-gaussian-log | TS for ring opening of the product of 1,2-epoxidation of 1,3-di-tert-butyl bromoallene, TZVP basis set |
12-epoxide-TS2-IRC.log | 7MB | chemical/x-gaussian-log | IRC for ring opening of the product of 1,2-epoxidation of 1,3-di-tert-butyl bromoallene, TZVP basis set |
Members
DOI | Description |
---|---|
10.14469/hpc/446 | TS for 1,2-epoxidation of unsubstituted bromoallene |
10.14469/hpc/657 | TS for 2,3-epoxidation of unsubstituted bromoallene syn-periplanar |
10.14469/hpc/447 | TS for 2,3-epoxidation of unsubstituted bromoallene, anti-periplanar |
10.14469/hpc/659 | TS for 1,2-epoxidation of 1,1-di-t-butyl allene |
10.14469/hpc/661 | TS for 2,3-epoxidation of 1,1-di-t-butyl allene |
10.14469/hpc/660 | NBOs for 1,1-di-t-butyl allene |
10.14469/hpc/1060 | IRC for 2,3-epoxidation of 1,3-di-tert-butyl 1,2-epoxybromoallene by DMDO, TZVP basis set. |
10.14469/hpc/443 | TS for 1,2-epoxidation of 1,3-di-tert-butyl bromoallene, QZVP basis set. |
10.14469/hpc/444 | TS for 2,3-epoxidation of 1,3-di-tert-butyl bromoallene, QZVP basis set. |
10.14469/hpc/450 | Product of 1,3- di-tert butyl bromoallene + DMDO, 2,3-epoxidation. TZVP basis set. |
10.14469/hpc/464 | Reactant for 1,3- di-tert butyl bromoallene + DMDO 1,2-epoxidation, including NBOs |
10.14469/hpc/1064 | Reactant for 1,3-di-tert-butyl 1,2-epoxybromoallene, 2,3-epoxidation wth DMDO. |
10.14469/hpc/1141 | Supporting information for Stable Bromoallene Oxides |
Associated DOIs
Current dataset ... | DOI | Description |
---|---|---|
References | 10.1039/C3CC46720A | Epoxidation of Bromoallenes Connects Red Algae Metabolites by an Intersecting Bromoallene Oxide - Favorskii Manifold |
References | 10.1039/C6CC06395K | Published article: Stable bromoallene oxides |
References | 10.14469/ch/192634 | TS for 2,3-epoxidation of 1,3-di-adamantyl bromoallene, TZVP basis set |
References | 10.14469/ch/192636 | TS for 1,2-epoxidation of 1,3-di-adamantyl Bromoallene, TZVP basis set |
References | 10.14469/ch/192637 | Product of 1,3- di-tert butyl bromoallene + DMDO 1,2-epoxidation, TZVP basis set. |
References | 10.14469/ch/192639 | Reactant of 1,3- di-tert butyl bromoallene + DMDO for 1,2-epoxidation, TZVP basis set. |
References | 10.14469/ch/20809 | TS for 2,3-epoxidation of 1,3-di-tert-butyl bromoallene, TZVP basis set |
References | 10.14469/ch/22280 | IRC for 1,3-di-tert butyl bromoallene 1,2-epoxidation, TZVP basis set, acetone |
Subject Keywords
Keyword | Value |
---|---|
inchikey | AHEBEAOFRAQELP-UHFFFAOYSA-N |