Density functional theory study on the initial step of the permanganate oxidation of substituted alkynes

Journal of Physical Chemistry A

Volumn 108, Issue 20, 2004, Pages 4455-4458

  Strassner, Thomas ^a,b   Busold, Markus ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^b DRESDEN UNIVERSITY OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; ALGORITHMS; CHEMICAL BONDS; COMPLEXATION; COMPUTATIONAL GEOMETRY; COMPUTATIONAL METHODS; EIGENVALUES AND EIGENFUNCTIONS; ENTHALPY; GIBBS FREE ENERGY; HYDROCARBONS; MANGANESE COMPOUNDS; OXIDATION; POTENTIAL ENERGY; SUBSTITUTION REACTIONS; VIBRATION CONTROL;

DENSITY FUNCTIONAL THEORY (DFT); PERMANGANATE OXIDATION; POTENTIAL ENERGY HYPERSURFACES (PES); SUBSTITUTED ALKYNES;

UNSATURATED COMPOUNDS;

EID: 2642566172     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0310652     Document Type: Article

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