Publication data for: "Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions", data from Kästner group (ICPSR doi:10.18419/darus-1251)

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Part 2: Study Description
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Document Description

Citation

Title:

Publication data for: "Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions", data from Kästner group

Identification Number:

doi:10.18419/darus-1251

Distributor:

DaRUS

Date of Distribution:

2021-04-20

Version:

1

Bibliographic Citation:

Gugeler, Katrin; Kästner, Johannes, 2021, "Publication data for: "Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions", data from Kästner group", https://doi.org/10.18419/darus-1251, DaRUS, V1

Study Description

Citation

Title:

Publication data for: "Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions", data from Kästner group

Identification Number:

doi:10.18419/darus-1251

Authoring Entity:

Gugeler, Katrin (Universität Stuttgart)

Kästner, Johannes (Universität Stuttgart)

Grant Number:

358283783 - SFB 1333

Distributor:

DaRUS

Access Authority:

Kästner, Johannes

Depositor:

Gugeler, Katrin

Date of Deposit:

2021

Study Scope

Keywords:

Chemistry, 1,4-addition, monomer, X-ray absorption spectroscopy, rhodium catalysis, 1,2-addition, dimer, theoretical calculations

Topic Classification:

density functional

Abstract:

This dataset includes all relevant files from all theoretical calculations at DFT level and semi-empirical GFN2-xTB level. The file "complex_solvation.tgz" includes all calculations for the solvation of the dimeric complexes with water. That includes geometry optimizations. The file "1_4_addition.tgz" includes all calculations for the 1,4-addition of cyclic enones for all different binding modes. That includes geometry optimizations, transition state searches and single-point energy calculations.

Kind of Data:

Theoretical Data

Methodology and Processing

Sources Statement

Data Access

Notes:

CC BY Waiver

Other Study Description Materials

Related Publications

Citation

Identification Number:

10.1021/acs.organomet.0c00310

Bibliographic Citation:

M. Kirchhof, K. Gugeler, F. R. Fischer, M. Nowakowski, A. Bauer, S. Alvarez-Barcia, K. Abitaev, M. Schnierle, Y. Qawasmi, W. Frey, A. Baro, D. P. Estes, T. Sottmann, M. R. Ringenberg, B. Plietker, M. Bauer, J. Kästner, S. Laschat, Organometallics 2020, 39, 3131-3145.

Other Study-Related Materials

Label:

1_4_addition.tgz

Text:

Calculations of 1,4-addition

Notes:

application/x-compressed

Other Study-Related Materials

Label:

complex_solvation.tgz

Text:

Calculations of complex solvation

Notes:

application/x-compressed