Role of Electronegative Substituents on the Bond Energies in the Grubbs Metathesis Catalysts for M = Fe, Ru, Os

Coupled cluster theory [CCSD­(T)] with the aug-cc-pVDZ/aug-cc-pVDZ-PP basis sets is used to predict the thermodynamic properties of models of the Grubbs catalyst, H2ImM­(PH3)­(CRR′) and H2ImM­(C2H4)­(CRR′) for M = Fe, Ru, and Os and CRR′ = CH2, CHF, and CF2. The PH3 and C2H4, imidazolinium carbene (...

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Veröffentlicht in:	Journal of physical chemistry. C 2014-06, Vol.118 (25), p.13563-13577
Hauptverfasser:	Vasiliu, Monica, Arduengo, Anthony J, Dixon, David A
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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