On the possibility of conversion of alcohols to ketones and aldehydes by phosphinoboranes R2PBR′R″: A computational study

Chemistry - A European Journal

Volumn 15, Issue 8, 2009, Pages 1825-1829

  Privalov, Timofei ^a  

^a STOCKHOLM UNIVERSITY   (Sweden)

Author keywords

Alcohols; Density functional calculations; Hydrogenation; Metal free catalysis; Oxidation

Indexed keywords

ALDEHYDES; CATALYSIS; HYDROGENATION; KETONES; METHANOL; MOLECULAR ORBITALS; OXIDATION; PHOSPHORUS COMPOUNDS;

ANTI BONDINGS; ANTIBONDING ORBITALS; C-H BONDS; CARBONYL MOIETIES; COMPUTATIONAL OPTIMIZATIONS; COMPUTATIONAL STUDIES; CRYSTALLOGRAPHIC DATUM; DENSITY FUNCTIONAL CALCULATIONS; DENSITY FUNCTIONAL THEORY CALCULATIONS; DENSITY FUNCTIONALS; ELECTRON DENSITIES; ELEVATED TEMPERATURES; METAL-FREE CATALYSIS; OXIDATION OF METHANOLS; SECONDARY ALCOHOLS;

DENSITY FUNCTIONAL THEORY;

EID: 60849125126     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200802320     Document Type: Article

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39. Brief computational details: Gas-phase geometry optimizations of all intermediates and transition states were performed by using the B3LYP and MPW1K functional with the split-valence double-zeta basis set, 6-31.+G*, augmented with diffuse and polarization functions. All transition states were characterized by one single imaginary vibrational frequency along the proper reaction coordinate; intrinsic reaction coordinate scans were employed for the exploration of the potential surfaces. The larger basis set 6-31++ G** was used to obtain final, electronic energies and Gibbs free energies of all complexes employing geometries obtained at the 6-31+G* base set level, See details in the Supporting Information.
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