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dc.contributor.authorErmanis, Kristaps
dc.contributor.authorClarke, Paul A.
dc.contributor.otherAlomari, Khadra
dc.contributor.otherChakravarthy, N. S. Pavan
dc.contributor.otherDuchadeau, Bastien
dc.date.accessioned2021-10-29T08:14:37Z
dc.date.available2021-10-29T08:14:37Z
dc.date.issued2021-10-29
dc.identifier.urihttps://rdmc.nottingham.ac.uk/handle/internal/9182
dc.description.abstractThis dataset contains Gaussian DFT output files of the key ground-states and transition state DFT optimized structures. There is one top level folder. 'DFT data' contains computational files from the investigation of the full pathway of the enantioselective oxy-Michael reaction using the full (R)-TRIP molecule catalyst, corresponding to Scheme 2 and Figure 3 in the paper. The folder contains 5 subfolders, corresponding to various steps in the reaction pathway. 1_SM - the cyclization precursor in complex with the (R)-TRIP catalyst 2_CyclTS - cyclization transition states 3_Enol - enol intermediates in complex with the (R)-TRIP catalyst 4_TautTS - (R)-TRIP catalyzed tautomerization transition states 5_P - Cyclized product complexes with (R)-TRIP catalyst All structures in these folders have been optimized at B3LYP/6-31g** level with SMD(1,4-dioxane) solvent model. 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 single point calculation at M06-2X/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.language.isoenen_UK
dc.publisherThe University of Nottinghamen_UK
dc.rightsCC-BY*
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/*
dc.subject.lcshChemistry, Organicen_UK
dc.subject.lcshComputational chemistryen_UK
dc.subject.lcshPhosphoric aciden_UK
dc.titleDFT data for "Enantioselective “clip-cycle” synthesis of di-, tri- and spiro- substituted tetrahydropyrans"en_UK
dc.identifier.doihttp://doi.org/10.17639/nott.7156
dc.subject.freeorganic chemistry, computational chemistry, oxy-Michael reaction, chiral phosphoric acids, clip-cycle, tetrahydropyransen_UK
dc.subject.jacsPhysical sciences::Chemistry::Organic chemistryen_UK
dc.subject.lcQ Science::QD Chemistry::QD241 Organic chemistryen_UK
uon.divisionUniversity of Nottingham, UK Campus::Faculty of Science::School of Chemistryen_UK
uon.funder.controlledOtheren_UK
uon.datatypeGaussian DFT calculation output filesen_UK
uon.funder.freeLeverhulme Trusten_UK
uon.funder.freeIsaac Newton Trusten_UK
uon.funder.freeSaudi Arabian Ministry of Educationen_UK
uon.funder.freeERASMUS+en_UK
uon.grantECF-2017-255en_UK
uon.grant17.08(d)en_UK
uon.collectionmethodCollection of DFT calculation output filesen_UK


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