fox gaussian 09, revision e.02 (Gaussian inc)
90
Structured Review
Gaussian inc
fox gaussian 09, revision e.02
Fox Gaussian 09, Revision E.02, supplied by Gaussian inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/fox+gaussian+09%2C+revision+e%2E02/fox+gaussian+09++revision+e+02/10__1021_slash_acscatal__9b02607-395-3-5
Average 90 stars, based on 1 article reviews
Fox Gaussian 09, Revision E.02, supplied by Gaussian inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/fox+gaussian+09%2C+revision+e%2E02/fox+gaussian+09++revision+e+02/10__1021_slash_acscatal__9b02607-395-3-5
Average 90 stars, based on 1 article reviews
fox gaussian 09, revision e.02 - by Bioz Stars,
2026-09
90/100 stars
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other:Article Title: Strong Influence of the Nucleophile on the Rate and Selectivity of 1,2-Epoxyoctane Ring Opening Catalyzed by Tris(pentafluorophenyl)borane, B(C6F5)3 Article Snippet: Density functional theory (DFT) calculations, experimental data and microkinetic modeling are used to extend a triple-pathway (Lewis acid, water-mediated and alcohol-mediated) mechanism for tris(pentafluorophenyl)borane catalyzed ring-opening of 1,2-epoxyoctane by alkyl-alcohol nucleophiles to 1-propanol.. Although simpler models may capture overall rates, the reaction schemes proposed here are required to explain the increasing regioselectivity to the primary product with conversion and the dependence of the overall regioselectivity on residual water concentration and additives as a function of reaction conditions.. The model indicates that the different reaction conditions (nucleophile, water concentrations, temperatures, and conversions) lead to different amounts of flux through alcohol-mediated pathways, different speciation of Page 1 of 38 ACS Paragon Plus Environment ACS Catalysis 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 Page 2 of 37 tris(pentafluorophenyl)borane adducts, and differences among the inherent selectivities of water-mediated mechanisms. |