Reduction Rate of 1-Phenylphospholane 1-Oxide Enhanced by Silanol Byproducts: Comprehensive DFT study and Kinetic Modeling Linked to Reagent Design

This article is an accurate study of the phosphine oxide reductive chemistry in presence of different silanes with diverse electronic and steric properties. Computational insights gathered throughout the study have been used to hint at new silanes with improved reductive capabilities towards 1-Phenylphospholane 1-Oxide.

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Manuscript title: Reduction Rate of 1-Phenylphospholane 1-Oxide Enhanced by Silanol Byproducts: Comprehensive DFT study and Kinetic Modeling Linked to Reagent Design

Journal: J. Org. Chem.

DOI: 10.1021/acs.joc.8b00860

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeg/Suggested_Synthesis_Theosilane T2_reactionH2O_with_NMe3Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062X--1232.21884147; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane PhCl2SiSiCl2PhFianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--2883.30497011; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane PhSiCl3Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--1901.90306316; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane LiPhFianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--239.131291011; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane I1_with_NMe3Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--1155.83350114; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane I2_with_NMe3Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--1383.72687964; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane NMe3Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--174.447577028; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane H2Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--1.16787375408; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane LiClFianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--467.805300235; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane H2AlClFianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--703.863428298; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane H2OFianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--76.4289280215; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane Glyoxal_C2hFianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--227.826828181; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane Cl3SiSiCl3Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--3340.51009373; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane T3_with_NMe3Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062X--1383.71078202; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane T2_with_NMe3Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062X--1383.67060998; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane T1_with_NMe3Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062X--3057.74014224; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane T1_without_NMe3Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--2883.22307189; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane T4Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062X--1453.50990395; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane T5Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM062X--1453.51277924; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane I5Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--749.656476781; Eh
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