| Literature DB >> 26588141 |
Albert Poater1, Eva Pump2,3, Sai Vikrama Chaitanya Vummaleti3, Luigi Cavallo3,4.
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; M06/TZVP//BP86/SVP (PCM, P = 1354 atm).Entities:
Year: 2014 PMID： 26588141 DOI： 10.1021/ct5003863
Source DB: PubMed Journal: J Chem Theory Comput ISSN： 1549-9618 Impact factor: 6.006