Publication data of the Simulations for: "Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst" (ICPSR doi:10.18419/darus-1161)

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Part 2: Study Description
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Document Description

Citation

Title:

Publication data of the Simulations for: "Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst"

Identification Number:

doi:10.18419/darus-1161

Distributor:

DaRUS

Date of Distribution:

2021-04-13

Version:

1

Bibliographic Citation:

Kästner, Johannes; Kesharwani, Manoj Kumar; Elser, Iris; Musso, Janis; Buchmeiser, Michael, 2021, "Publication data of the Simulations for: "Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst"", https://doi.org/10.18419/darus-1161, DaRUS, V1

Study Description

Citation

Title:

Publication data of the Simulations for: "Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst"

Identification Number:

doi:10.18419/darus-1161

Authoring Entity:

Kästner, Johannes (Universität Stuttgart)

Kesharwani, Manoj Kumar (Universität Stuttgart)

Elser, Iris (Universität Stuttgart)

Musso, Janis (Universität Stuttgart)

Buchmeiser, Michael (Universität Stuttgart)

Grant Number:

358283783 - SFB 1333

Distributor:

DaRUS

Access Authority:

Kästner, Johannes

Depositor:

Kästner, Johannes

Date of Deposit:

2020-11-30

Study Scope

Keywords:

Chemistry

Topic Classification:

density functional

Abstract:

All primary data files and processed data of the calculations contributing to the journal article. The input and output files of each case are given 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.organomet.0c00311

Bibliographic Citation:

Kesharwani, M. K., Elser, I., Musso, J. V., Buchmeiser, M. R., & Kästner, J. “Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst.” Organometallics 39, 3146-3159 (2020)

Other Study-Related Materials

Label:

auxilliaries.tgz

Text:

Primary data of the calculations for side aspects of the paper.

Notes:

application/gzip

Other Study-Related Materials

Label:

Initiation_Rx.tgz

Text:

Primary data of the calculations for the initiation reaction. All files combined to one tar-gz archive.

Notes:

application/gzip

Other Study-Related Materials

Label:

reaction_cycle.tgz

Text:

Primary data of the calculations for the catalytic cycle and the non-productive cycle. All files combined to one tar-gz archive.

Notes:

application/gzip