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The right computational recipe for olefin metathesis with ru-based catalysts: the whole mechanism of ring-closing olefin metathesis

The initiation mechanism of ruthenium methylidene complexes was studied detailing mechanistic insights of all involved reaction steps within a classical olefin metathesis pathway. Computational studies reached a good agreement with the rarely available experimental data and even enabled to complement them. As a result, a highly accurate computational and rather cheap recipe is presented

A.P. thanks the Spanish MINECO for a Ramon y Cajal contract (RYC-2009-05226) and European Commission for a Career Integration Grant (CIG09-GA-2011-293900). E.P. gratefully acknowledges the receipt of the "Chemical Monthly Fellowship" financed by Springer Verlag, the Austrian Academy of Sciences (OAW), and the Gesellschaft Osterreichischer Chemiker (GOCH)

American Chemical Society (ACS)

Manager: Ministerio de Ciencia e Innovaci贸n (Espanya)
Author: Poater Teixidor, Albert
Pump, Eva
Vummaleti, Sai Vikrama Chaitanya
Cavallo, Luigi
Date: 2014
Abstract: The initiation mechanism of ruthenium methylidene complexes was studied detailing mechanistic insights of all involved reaction steps within a classical olefin metathesis pathway. Computational studies reached a good agreement with the rarely available experimental data and even enabled to complement them. As a result, a highly accurate computational and rather cheap recipe is presented
A.P. thanks the Spanish MINECO for a Ramon y Cajal contract (RYC-2009-05226) and European Commission for a Career Integration Grant (CIG09-GA-2011-293900). E.P. gratefully acknowledges the receipt of the "Chemical Monthly Fellowship" financed by Springer Verlag, the Austrian Academy of Sciences (OAW), and the Gesellschaft Osterreichischer Chemiker (GOCH)
Format: application/pdf
Document access: http://hdl.handle.net/10256/10349
Language: eng
Publisher: American Chemical Society (ACS)
Collection: info:eu-repo/semantics/altIdentifier/doi/10.1021/ct5003863
info:eu-repo/semantics/altIdentifier/issn/1549-9618
info:eu-repo/semantics/altIdentifier/eissn/1549-9626
info:eu-repo/grantAgreement/MICINN//RYC-2009-05226/ES/RYC-2009-05226/
info:eu-repo/grantAgreement/EC/FP7/293900/EU/Ab initio Statics and Molecular Dynamics Simulation of Olefin Metathesis Catalysts for pharmacological purposes/COMPUTEDRUG
Rights: Tots els drets reservats
Subject: Met脿tesi (Qu铆mica)
Metathesis (Chemistry)
Ruteni
Ruthenium
Mecanismes de reacci贸 (Qu铆mica)
Reaction mechanisms (Chemistry)
Title: The right computational recipe for olefin metathesis with ru-based catalysts: the whole mechanism of ring-closing olefin metathesis
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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