Show simple item record

dc.contributor.authorErmanis, Kristaps
dc.contributor.authorPhipps, Robert J.
dc.contributor.otherColgan, Avene C.
dc.contributor.otherProctor, Rupert S. J.
dc.contributor.otherGibson, David C.
dc.contributor.otherChuentragool, Padon
dc.description.abstractThis dataset contains Gaussian DFT output files of the key ground-states and transition state DFT optimized structures for the results reported in the paper "Hydrogen Atom Transfer-Driven Enantioselective Minisci Reaction of Alcohols" by Avene C. Colgan, Rupert S. J. Proctor,†David C. Gibson, Padon Chuentragool, Kristaps Ermanis*, and Robert J. Phipps* The data is organised in one archive containing 95 separate folders. There are two top level folders. 'ModelSystem_Full_Pathway' contains computational files from the whole phosphoric acid-catalyzed pathway exploration using a model system (Figure 2 in the paper and Figure 6 in ESI). The subfolders are named according to the notation used in the figures. 'FullSystem_Deprotonation' contains computational files from the investigation of the deprotonation transition state using the full DIP catalyst structure. It has 2 subfolders - B3LYP_SMD_opt and M06-2X_SMD_opt, containing the geometries optimized at the respective leves of theory. Each of the lower level folders contain the output of a frequency calculation at B3LYP/6-31g** level with SMD(1,4-dioxane) solvent model (*_freq.out files), as well as at least one single point calculation at a higher level, either at M06-2X/def2-TZVP/SMD(1,4-dioxane) or B2PLYPD3/def2-TZVP/SMD(1,4-dioxane) level (*_sp.out files). All optimized geometries are also provided as *.sdf files for even better usability. All of the files can be opened in any text editor. Gaussian output structures can be viewed and the frequency modes visualised in GausView, Avogadro, jmol and in most other molecular viewers/editors. *.sdf files can be viewed in essentially all 3D molecular editors and viewers.en_UK
dc.publisherThe University of Nottinghamen_UK
dc.subject.lcshHeterocyclic compoundsen_UK
dc.subject.lcshEnantioselective catalysisen_UK
dc.titleDFT data for "Hydrogen Atom Transfer-Driven Enantioselective Minisci Reaction of Alcohols"en_UK
dc.subject.freeAlcohol Minisci reaction, Photocatalysis, Chiral phosphoric acid catalysis, DFTen_UK
dc.subject.jacsPhysical sciences::Chemistry::Organic chemistryen_UK
dc.subject.lcQ Science::QD Chemistry::QD241 Organic chemistryen_UK
dc.subject.lcQ Science::QD Chemistry::QD450 Physical and theoretical chemistryen_UK
uon.divisionUniversity of Nottingham, UK Campus::Faculty of Science::School of Chemistryen_UK
uon.funder.controlledEngineering & Physical Sciences Research Councilen_UK
uon.datatypeGaussian 16 DFT calculation output filesen_UK
uon.funder.freeThe Royal Societyen_UK
uon.funder.freeGlaxoSmithKline plcen_UK
uon.funder.freeEuropean Research Councilen_UK
uon.funder.freeThe Leverhulme Trusten_UK
uon.funder.freeIsaac Newton Trusten_UK
uon.grantStarting Grant NonCovRegioSiteCat, 757381en_UK
uon.collectionmethodGaussian 16 DFT calculationsen_UK
uon.institutes-centresUniversity of Nottingham, UK Campusen_UK

Files in this item


This item appears in the following Collection(s)

  • Public Research Data
    A collection of research data, held in this repository, that is publicly available, except where individual embargoes apply

Show simple item record

Except where otherwise noted, this item's license is described as Creative Commons by Attribution