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Part 1: Document Description
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Citation |
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Title: |
Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner group |
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Identification Number: |
doi:10.18419/darus-1246 |
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Distributor: |
DaRUS |
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Date of Distribution: |
2021-04-15 |
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Version: |
1 |
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Bibliographic Citation: |
Schuldt, Robin; Kästner, Johannes; Naumann, Stefan, 2021, "Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner group", https://doi.org/10.18419/darus-1246, DaRUS, V1 |
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Citation |
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Title: |
Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner group |
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Identification Number: |
doi:10.18419/darus-1246 |
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Authoring Entity: |
Schuldt, Robin (Universität Stuttgart) |
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Kästner, Johannes (Universität Stuttgart) |
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Naumann, Stefan (Universität Stuttgart) |
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Grant Number: |
358283783 - SFB 1333 |
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Distributor: |
DaRUS |
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Access Authority: |
Kästner, Johannes |
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Depositor: |
Schuldt, Robin |
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Date of Deposit: |
2021-01-18 |
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Holdings Information: |
https://doi.org/10.18419/darus-1246 |
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Study Scope |
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Keywords: |
Chemistry, Proton Affinities (PA), N-Heterocyclic Olefines (NHOs), Density Functional Theory (DFT), Molecular Electrostatic Potentials (MEP), Partial Charges |
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Topic Classification: |
Density-Functional Theory |
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Abstract: |
All primary data files and processed data of the journal article from Kästner group. The input and output of each DFT calculation in one directory. |
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Methodology and Processing |
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Sources Statement |
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Data Access |
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Other Study Description Materials |
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Related Publications |
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Citation |
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Title: |
Schuldt, R., Kästner, J., & Naumann, S. “Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design.” J. Org. Chem. 84, 2209-2218 (2019) |
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Identification Number: |
10.1021/acs.joc.8b03202 |
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Bibliographic Citation: |
Schuldt, R., Kästner, J., & Naumann, S. “Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design.” J. Org. Chem. 84, 2209-2218 (2019) |
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BLYP-Partialcharges.tgz |
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Outputfiles containing information about the partial charges used for analysis |
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Notes: |
application/x-compressed-tar |
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MEP-Pictures.tgz |
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Molecular Electrostatic Potential Maps as Pictures |
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Notes: |
application/x-compressed-tar |
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Optimized-Structures.tgz |
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Text: |
XYZ-files for the Optimized Structures before and after protonation, sorted according to the used functionals |
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Notes: |
application/x-compressed-tar |
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Structure-pictures-publication.tgz |
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Pictures of the investigated structures that were utilized in the publication. |
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Notes: |
application/x-compressed-tar |