Title : Quantitative DFT modeling of product concentration in organometallic reactions: Cu-mediated pentafluoroethylation of benzoic acid chlorides as a case study.

Pub. Date : 2017 Nov 8

PMID : 29075697






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1 The recently reported stoichiometric pentafluoroethylation of benzoic acid chlorides (R-C6H4COCl) with [(phen)Cu(PPh3)C2F5] (phen = 1,10-phenanthroline, PPh3 = triphenylphosphine) has been used as a case study to check whether the experimental product concentrations can be reproduced by any of the most popular DFT approaches with high enough accuracy. 1,10-phenanthroline caveolin 1 Homo sapiens
2 The recently reported stoichiometric pentafluoroethylation of benzoic acid chlorides (R-C6H4COCl) with [(phen)Cu(PPh3)C2F5] (phen = 1,10-phenanthroline, PPh3 = triphenylphosphine) has been used as a case study to check whether the experimental product concentrations can be reproduced by any of the most popular DFT approaches with high enough accuracy. 1,10-phenanthroline caveolin 1 Homo sapiens
3 The recently reported stoichiometric pentafluoroethylation of benzoic acid chlorides (R-C6H4COCl) with [(phen)Cu(PPh3)C2F5] (phen = 1,10-phenanthroline, PPh3 = triphenylphosphine) has been used as a case study to check whether the experimental product concentrations can be reproduced by any of the most popular DFT approaches with high enough accuracy. 1,10-phenanthroline caveolin 1 Homo sapiens