{"id":71599,"identifier":"darus-2313","persistentUrl":"https://doi.org/10.18419/darus-2313","protocol":"doi","authority":"10.18419","publisher":"DaRUS","publicationDate":"2021-12-22","storageIdentifier":"s3://10.18419/darus-2313","datasetVersion":{"id":2552,"datasetId":71599,"datasetPersistentId":"doi:10.18419/darus-2313","storageIdentifier":"s3://10.18419/darus-2313","versionNumber":1,"versionMinorNumber":0,"versionState":"RELEASED","lastUpdateTime":"2021-12-22T09:36:56Z","releaseTime":"2021-12-22T09:36:56Z","createTime":"2021-12-17T15:01:29Z","publicationDate":"2021-12-22","citationDate":"2021-12-22","license":{"name":"CC BY 4.0","uri":"http://creativecommons.org/licenses/by/4.0","iconUri":"https://licensebuttons.net/l/by/4.0/88x31.png"},"fileAccessRequest":false,"metadataBlocks":{"citation":{"displayName":"Citation Metadata","name":"citation","fields":[{"typeName":"title","multiple":false,"typeClass":"primitive","value":"Replication data of Buchmeiser group for: \"Predicting Catalytic Activity from 13CCH Alkylidene Chemical Shift in Cationic Tungsten Oxo Alkylidene N-Heterocyclic Carbene Complexes\""},{"typeName":"author","multiple":true,"typeClass":"compound","value":[{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Musso, Janis"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"University of Stuttgart"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"0000-0002-8714-4511"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Schowner, Roman"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"University of Stuttgart"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"0000-0003-1728-2203"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Falivene, Laura"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"University of Salerno"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"0000-0003-1509-6191"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Cavallo, Luigi"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"King Abdullah University of Science and Technology"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"0000-0002-1398-338X"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Buchmeiser, Michael"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"University of Stuttgart"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"0000-0001-6472-5156"}}]},{"typeName":"datasetContact","multiple":true,"typeClass":"compound","value":[{"datasetContactName":{"typeName":"datasetContactName","multiple":false,"typeClass":"primitive","value":"Buchmeiser, Michael"},"datasetContactAffiliation":{"typeName":"datasetContactAffiliation","multiple":false,"typeClass":"primitive","value":"University of Stuttgart"}}]},{"typeName":"dsDescription","multiple":true,"typeClass":"compound","value":[{"dsDescriptionValue":{"typeName":"dsDescriptionValue","multiple":false,"typeClass":"primitive","value":"
All primary data files of measurements and processed data of the journal article mentioned under related publications from Buchmeiser group can be found here.
\n
Novel cationic tungsten oxo alkylidene NHC complexes have been synthesized and characterized. Their catalytic activity in the homo and cross metathesis of unfunctionalized olefins was extensively studied to find a correlation beween the experimentally determined turnover frequency after 1 minute and the NMR (nuclear magnetic resonance) 13C alkylidene shift. The data was supported by density functional theory (DFT) calculations. The study can help to understand the correlation of structural peculiarities and catalytic activity of cationic group 6 alkylidene complexes.
\n
The data is structured according to figures and schemes in the research article and contains the following data types: excel and fid of the characterization data of the complexes as well as the catalytic testing. The data was obtained by NMR and Gas chromatography–mass spectrometry (GC-MS) measurements.
\n
Further experimental for reproduction of experiments can be found in the supporting information.
"},"dsDescriptionDate":{"typeName":"dsDescriptionDate","multiple":false,"typeClass":"primitive","value":"2021"}}]},{"typeName":"subject","multiple":true,"typeClass":"controlledVocabulary","value":["Chemistry"]},{"typeName":"keyword","multiple":true,"typeClass":"compound","value":[{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"Tungsten"},"keywordVocabulary":{"typeName":"keywordVocabulary","multiple":false,"typeClass":"primitive","value":"ChEBI"},"keywordVocabularyURI":{"typeName":"keywordVocabularyURI","multiple":false,"typeClass":"primitive","value":"https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27998"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"Alkylidene Group"},"keywordVocabulary":{"typeName":"keywordVocabulary","multiple":false,"typeClass":"primitive","value":"ChEBI"},"keywordVocabularyURI":{"typeName":"keywordVocabularyURI","multiple":false,"typeClass":"primitive","value":"https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33333"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"N-Heterocyclic Carbene"},"keywordVocabulary":{"typeName":"keywordVocabulary","multiple":false,"typeClass":"primitive","value":"ChEBI"},"keywordVocabularyURI":{"typeName":"keywordVocabularyURI","multiple":false,"typeClass":"primitive","value":"https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51369"}}]},{"typeName":"topicClassification","multiple":true,"typeClass":"compound","value":[{"topicClassValue":{"typeName":"topicClassValue","multiple":false,"typeClass":"primitive","value":"Inorganic Chemistry"},"topicClassVocab":{"typeName":"topicClassVocab","multiple":false,"typeClass":"primitive","value":"Loterre Chemistry Vocabulary"},"topicClassVocabURI":{"typeName":"topicClassVocabURI","multiple":false,"typeClass":"primitive","value":"http://data.loterre.fr/ark:/67375/37T-ZQ1R7NCC-8"}},{"topicClassValue":{"typeName":"topicClassValue","multiple":false,"typeClass":"primitive","value":"Metathesis"},"topicClassVocab":{"typeName":"topicClassVocab","multiple":false,"typeClass":"primitive","value":"Loterre Chemistry Vocabulary"},"topicClassVocabURI":{"typeName":"topicClassVocabURI","multiple":false,"typeClass":"primitive","value":"http://data.loterre.fr/ark:/67375/37T-LM4FFCJR-7"}}]},{"typeName":"publication","multiple":true,"typeClass":"compound","value":[{"publicationCitation":{"typeName":"publicationCitation","multiple":false,"typeClass":"primitive","value":"Musso, J.V., Schowner, R., Falivene, L., Frey, W., Cavallo, L. and Buchmeiser, M.R. (2021), Predicting Catalytic Activity from 13CCH Alkylidene Chemical Shift in Cationic Tungsten Oxo Alkylidene N-Heterocyclic Carbene Complexes. ChemCatChem."},"publicationIDType":{"typeName":"publicationIDType","multiple":false,"typeClass":"controlledVocabulary","value":"doi"},"publicationIDNumber":{"typeName":"publicationIDNumber","multiple":false,"typeClass":"primitive","value":"10.1002/cctc.202101510"},"publicationURL":{"typeName":"publicationURL","multiple":false,"typeClass":"primitive","value":"https://doi.org/10.1002/cctc.202101510"}}]},{"typeName":"language","multiple":true,"typeClass":"controlledVocabulary","value":["English"]},{"typeName":"grantNumber","multiple":true,"typeClass":"compound","value":[{"grantNumberAgency":{"typeName":"grantNumberAgency","multiple":false,"typeClass":"primitive","value":"DFG"},"grantNumberValue":{"typeName":"grantNumberValue","multiple":false,"typeClass":"primitive","value":"358283783 - SFB 1333"}},{"grantNumberAgency":{"typeName":"grantNumberAgency","multiple":false,"typeClass":"primitive","value":"DFG"},"grantNumberValue":{"typeName":"grantNumberValue","multiple":false,"typeClass":"primitive","value":"BU2174/22-1"}}]},{"typeName":"project","multiple":true,"typeClass":"compound","value":[{"projectName":{"typeName":"projectName","multiple":false,"typeClass":"primitive","value":"Project B2"},"projectLevel":{"typeName":"projectLevel","multiple":false,"typeClass":"primitive","value":"1"}}]},{"typeName":"depositor","multiple":false,"typeClass":"primitive","value":"Musso, Janis"},{"typeName":"dateOfDeposit","multiple":false,"typeClass":"primitive","value":"2021"},{"typeName":"kindOfData","multiple":true,"typeClass":"primitive","value":["experimental data (NMR and GC-MS measurements)"]},{"typeName":"software","multiple":true,"typeClass":"compound","value":[{"softwareName":{"typeName":"softwareName","multiple":false,"typeClass":"primitive","value":"MestReNova"},"softwareVersion":{"typeName":"softwareVersion","multiple":false,"typeClass":"primitive","value":"Version: 9.0.1.13254"}}]}]},"process":{"displayName":"Process Metadata","name":"process","fields":[{"typeName":"processMethods","multiple":true,"typeClass":"compound","value":[{"processMethodsName":{"typeName":"processMethodsName","multiple":false,"typeClass":"primitive","value":"NMR (nuclear magnetic resonance spectroscopy)"},"processMethodsPars":{"typeName":"processMethodsPars","multiple":false,"typeClass":"primitive","value":"400 MHz"}}]},{"typeName":"processInstru","multiple":true,"typeClass":"compound","value":[{"processInstruName":{"typeName":"processInstruName","multiple":false,"typeClass":"primitive","value":"Bruker Avance III 400 (400 MHz NMR Spectrometer)"},"processInstruSoftware":{"typeName":"processInstruSoftware","multiple":false,"typeClass":"primitive","value":"TopSpin"}}]}]},"EngMeta":{"displayName":"Engineering Metadata","name":"EngMeta","fields":[{"typeName":"engMetaMode","multiple":true,"typeClass":"controlledVocabulary","value":["Analysis","Experiment"]},{"typeName":"engMetaMeasuredVar","multiple":true,"typeClass":"compound","value":[{"engMetaMeasuredVarName":{"typeName":"engMetaMeasuredVarName","multiple":false,"typeClass":"primitive","value":"chemical shift"},"engMetaMeasuredVarSymbol":{"typeName":"engMetaMeasuredVarSymbol","multiple":false,"typeClass":"primitive","value":"delta"},"engMetaMeasuredVarUnit":{"typeName":"engMetaMeasuredVarUnit","multiple":false,"typeClass":"primitive","value":"ppm"}},{"engMetaMeasuredVarName":{"typeName":"engMetaMeasuredVarName","multiple":false,"typeClass":"primitive","value":"multiplicit"},"engMetaMeasuredVarSymbol":{"typeName":"engMetaMeasuredVarSymbol","multiple":false,"typeClass":"primitive","value":"s = singlet, d = doublet, t = triplet, q = quartet, quint = quintet, sept = septet, br = broad, m = multiplet"}},{"engMetaMeasuredVarName":{"typeName":"engMetaMeasuredVarName","multiple":false,"typeClass":"primitive","value":"integral"}},{"engMetaMeasuredVarName":{"typeName":"engMetaMeasuredVarName","multiple":false,"typeClass":"primitive","value":"coupling constant"},"engMetaMeasuredVarUnit":{"typeName":"engMetaMeasuredVarUnit","multiple":false,"typeClass":"primitive","value":"Hz"}}]},{"typeName":"engMetaControlledVar","multiple":true,"typeClass":"compound","value":[{"engMetaControlledVarName":{"typeName":"engMetaControlledVarName","multiple":false,"typeClass":"primitive","value":"turnover number"},"engMetaControlledVarSymbol":{"typeName":"engMetaControlledVarSymbol","multiple":false,"typeClass":"primitive","value":"TON"},"engMetaControlledVarUnit":{"typeName":"engMetaControlledVarUnit","multiple":false,"typeClass":"primitive","value":"no unit"}},{"engMetaControlledVarName":{"typeName":"engMetaControlledVarName","multiple":false,"typeClass":"primitive","value":"furnover frequency"},"engMetaControlledVarSymbol":{"typeName":"engMetaControlledVarSymbol","multiple":false,"typeClass":"primitive","value":"TOF"},"engMetaControlledVarUnit":{"typeName":"engMetaControlledVarUnit","multiple":false,"typeClass":"primitive","value":"1/s"}}]}]},"journal":{"displayName":"Journal Metadata","name":"journal","fields":[]},"codeMeta20":{"displayName":"Software Metadata (CodeMeta v2.0)","name":"codeMeta20","fields":[]}},"files":[{"label":"NMR Spectra.zip","restricted":false,"directoryLabel":"NMR Spectra","version":1,"datasetVersionId":2552,"dataFile":{"id":71600,"persistentId":"doi:10.18419/darus-2313/1","pidURL":"https://doi.org/10.18419/darus-2313/1","filename":"NMR Spectra.zip","contentType":"application/zip","filesize":60196097,"storageIdentifier":"s3://fokus-dv-prod-1:17dc9011700-d2dda30d8f8c","rootDataFileId":-1,"md5":"28c27ef75b789ceeb54e07482b3b4728","checksum":{"type":"MD5","value":"28c27ef75b789ceeb54e07482b3b4728"},"creationDate":"2021-12-17"}},{"label":"Paper, Figure 5.xlsx","restricted":false,"directoryLabel":"GCMS Data","version":1,"datasetVersionId":2552,"dataFile":{"id":71646,"persistentId":"doi:10.18419/darus-2313/8","pidURL":"https://doi.org/10.18419/darus-2313/8","filename":"Paper, Figure 5.xlsx","contentType":"application/vnd.openxmlformats-officedocument.spreadsheetml.sheet","filesize":22915,"storageIdentifier":"s3://fokus-dv-prod-1:17ddc9595fd-f9264d7645e1","rootDataFileId":-1,"md5":"001ad2fbbf8152bb6385f4bfa96ad405","checksum":{"type":"MD5","value":"001ad2fbbf8152bb6385f4bfa96ad405"},"creationDate":"2021-12-21"}},{"label":"SI, Figure S56.xlsx","restricted":false,"directoryLabel":"GCMS Data","version":1,"datasetVersionId":2552,"dataFile":{"id":71643,"persistentId":"doi:10.18419/darus-2313/5","pidURL":"https://doi.org/10.18419/darus-2313/5","filename":"SI, Figure S56.xlsx","contentType":"application/vnd.openxmlformats-officedocument.spreadsheetml.sheet","filesize":27398,"storageIdentifier":"s3://fokus-dv-prod-1:17ddc959601-b400cf39a239","rootDataFileId":-1,"md5":"b50a096b7d8681ae32b20464e833ac15","checksum":{"type":"MD5","value":"b50a096b7d8681ae32b20464e833ac15"},"creationDate":"2021-12-21"}},{"label":"SI, Figure S57.xlsx","restricted":false,"directoryLabel":"GCMS Data","version":1,"datasetVersionId":2552,"dataFile":{"id":71645,"persistentId":"doi:10.18419/darus-2313/7","pidURL":"https://doi.org/10.18419/darus-2313/7","filename":"SI, Figure S57.xlsx","contentType":"application/vnd.openxmlformats-officedocument.spreadsheetml.sheet","filesize":28612,"storageIdentifier":"s3://fokus-dv-prod-1:17ddc959604-c5a3ad6ec37a","rootDataFileId":-1,"md5":"5345009261f3a27a6a10e273d2ebc9ae","checksum":{"type":"MD5","value":"5345009261f3a27a6a10e273d2ebc9ae"},"creationDate":"2021-12-21"}},{"label":"SI, Figure S58.xlsx","restricted":false,"directoryLabel":"GCMS Data","version":1,"datasetVersionId":2552,"dataFile":{"id":71641,"persistentId":"doi:10.18419/darus-2313/3","pidURL":"https://doi.org/10.18419/darus-2313/3","filename":"SI, Figure S58.xlsx","contentType":"application/vnd.openxmlformats-officedocument.spreadsheetml.sheet","filesize":18125,"storageIdentifier":"s3://fokus-dv-prod-1:17ddc959607-c70d12a9a5b6","rootDataFileId":-1,"md5":"00a525b21f016fb1cba751de088bf1fc","checksum":{"type":"MD5","value":"00a525b21f016fb1cba751de088bf1fc"},"creationDate":"2021-12-21"}},{"label":"SI, Figure S59.xlsx","restricted":false,"directoryLabel":"GCMS Data","version":1,"datasetVersionId":2552,"dataFile":{"id":71642,"persistentId":"doi:10.18419/darus-2313/4","pidURL":"https://doi.org/10.18419/darus-2313/4","filename":"SI, Figure S59.xlsx","contentType":"application/vnd.openxmlformats-officedocument.spreadsheetml.sheet","filesize":40310,"storageIdentifier":"s3://fokus-dv-prod-1:17ddc95960b-5256825b25c1","rootDataFileId":-1,"md5":"31a4f8c83aa9c5b9bb46ff37fe3c7db1","checksum":{"type":"MD5","value":"31a4f8c83aa9c5b9bb46ff37fe3c7db1"},"creationDate":"2021-12-21"}},{"label":"SI, Figure S60.xlsx","restricted":false,"directoryLabel":"GCMS Data","version":1,"datasetVersionId":2552,"dataFile":{"id":71640,"persistentId":"doi:10.18419/darus-2313/2","pidURL":"https://doi.org/10.18419/darus-2313/2","filename":"SI, Figure S60.xlsx","contentType":"application/vnd.openxmlformats-officedocument.spreadsheetml.sheet","filesize":23275,"storageIdentifier":"s3://fokus-dv-prod-1:17ddc95960e-fa75bb94a792","rootDataFileId":-1,"md5":"2fc24d856ff044c01cb59318796ab08a","checksum":{"type":"MD5","value":"2fc24d856ff044c01cb59318796ab08a"},"creationDate":"2021-12-21"}},{"label":"SI, Figure S61.xlsx","restricted":false,"directoryLabel":"GCMS Data","version":1,"datasetVersionId":2552,"dataFile":{"id":71644,"persistentId":"doi:10.18419/darus-2313/6","pidURL":"https://doi.org/10.18419/darus-2313/6","filename":"SI, Figure S61.xlsx","contentType":"application/vnd.openxmlformats-officedocument.spreadsheetml.sheet","filesize":28601,"storageIdentifier":"s3://fokus-dv-prod-1:17ddc959612-7b1b8d30870c","rootDataFileId":-1,"md5":"be1e56d9d705a7178003aece9fc3e249","checksum":{"type":"MD5","value":"be1e56d9d705a7178003aece9fc3e249"},"creationDate":"2021-12-21"}}],"citation":"Musso, Janis; Schowner, Roman; Falivene, Laura; Cavallo, Luigi; Buchmeiser, Michael, 2021, \"Replication data of Buchmeiser group for: \"Predicting Catalytic Activity from 13CCH Alkylidene Chemical Shift in Cationic Tungsten Oxo Alkylidene N-Heterocyclic Carbene Complexes\"\", https://doi.org/10.18419/darus-2313, DaRUS, V1"}}