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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The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-80

This dataset derived results are published in:

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)ProgramMethod(s)Basis SetEnergySolv.Vibr.
thumbnail.jpeg/Suggested_Synthesis_Theosilane T2_reactionH2O_with_NMe3Fianchini, MauroGaussian; 09; EM64L-G09RevD.01RM062X--1232.21884147; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane PhCl2SiSiCl2PhFianchini, MauroGaussian; 09; EM64L-G09RevD.01RM062X--2883.30497011; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane PhSiCl3Fianchini, MauroGaussian; 09; EM64L-G09RevD.01RM062X--1901.90306316; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane LiPhFianchini, MauroGaussian; 09; EM64L-G09RevD.01RM062X--239.131291011; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane I1_with_NMe3Fianchini, MauroGaussian; 09; EM64L-G09RevD.01RM062X--1155.83350114; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane I2_with_NMe3Fianchini, MauroGaussian; 09; EM64L-G09RevD.01RM062X--1383.72687964; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane NMe3Fianchini, MauroGaussian; 09; EM64L-G09RevD.01RM062X--174.447577028; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane H2Fianchini, MauroGaussian; 09; EM64L-G09RevD.01RM062X--1.16787375408; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane LiClFianchini, MauroGaussian; 09; EM64L-G09RevD.01RM062X--467.805300235; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane H2AlClFianchini, MauroGaussian; 09; EM64L-G09RevD.01RM062X--703.863428298; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane H2OFianchini, MauroGaussian; 09; EM64L-G09RevD.01RM062X--76.4289280215; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane Glyoxal_C2hFianchini, MauroGaussian; 09; EM64L-G09RevD.01RM062X--227.826828181; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane Cl3SiSiCl3Fianchini, MauroGaussian; 09; EM64L-G09RevD.01RM062X--3340.51009373; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane T3_with_NMe3Fianchini, MauroGaussian; 09; EM64L-G09RevD.01RM062X--1383.71078202; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane T2_with_NMe3Fianchini, MauroGaussian; 09; EM64L-G09RevD.01RM062X--1383.67060998; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane T1_with_NMe3Fianchini, MauroGaussian; 09; EM64L-G09RevD.01RM062X--3057.74014224; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane T1_without_NMe3Fianchini, MauroGaussian; 09; EM64L-G09RevD.01RM062X--2883.22307189; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane T4Fianchini, MauroGaussian; 09; EM64L-G09RevD.01RM062X--1453.50990395; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane T5Fianchini, MauroGaussian; 09; EM64L-G09RevD.01RM062X--1453.51277924; Eh
thumbnail.jpeg/Suggested_Synthesis_Theosilane I5Fianchini, MauroGaussian; 09; EM64L-G09RevD.01RM062X--749.656476781; Eh
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