Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner group (ICPSR doi:10.18419/darus-1246)

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Part 2: Study Description
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Document Description

Citation

Title:

Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner group

Identification Number:

doi:10.18419/darus-1246

Distributor:

DaRUS

Date of Distribution:

2021-04-15

Version:

1

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

Study Description

Citation

Title:

Publication data for: "Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design", data from Kästner group

Identification Number:

doi:10.18419/darus-1246

Authoring Entity:

Schuldt, Robin (Universität Stuttgart)

Kästner, Johannes (Universität Stuttgart)

Naumann. Stefan (Universität Stuttgart)

Grant Number:

358283783 - SFB 1333

Distributor:

DaRUS

Access Authority:

Kästner, Johannes

Depositor:

Schuldt, Robin

Date of Deposit:

2021-01-18

Study Scope

Keywords:

Chemistry, Proton Affinities (PA), N-Heterocyclic Olefines (NHOs), Density Functional Theory (DFT), Molecular Electrostatic Potentials (MEP), Partial Charges

Topic Classification:

density functional

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.

Methodology and Processing

Sources Statement

Data Access

Notes:

CC BY Waiver

Other Study Description Materials

Related Publications

Citation

Identification Number:

10.1021/acs.joc.8b03202

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)

Other Study-Related Materials

Label:

BLYP-Partialcharges.tgz

Text:

Outputfiles containing information about the partial charges used for analysis

Notes:

application/x-compressed-tar

Other Study-Related Materials

Label:

MEP-Pictures.tgz

Text:

Molecular Electrostatic Potential Maps as Pictures

Notes:

application/x-compressed-tar

Other Study-Related Materials

Label:

Optimized-Structures.tgz

Text:

XYZ-files for the Optimized Structures before and after protonation, sorted according to the used functionals

Notes:

application/x-compressed-tar

Other Study-Related Materials

Label:

Structure-pictures-publication.tgz

Text:

Pictures of the investigated structures that were utilized in the publication.

Notes:

application/x-compressed-tar