H/Br exchange in BBr3 by HSiR3(R = H, CH3, C2H5): Origin of DFT failures to describe a seemingly innocuous reaction barrier

Journal of Physical Chemistry A

Volumn 113, Issue 43, 2009, Pages 12035-12043

  Rakow, Julia R ^a   Tüllmann, Sandor ^a   Holthausen, Max C ^a  

^a GOETHE UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BARRIER HEIGHTS; BASIS SETS; BOND FORMATION; CBS-QB3; DISPERSION CORRECTION; DISPERSION INTERACTION; EXCELLENT PERFORMANCE; EXCHANGE REACTION; FUNCTIONALS; HYBRID FUNCTIONALS; PLESSET PERTURBATION THEORY; QUANTUM CHEMICAL STUDIES; REACTION BARRIERS; RELATED SYSTEMS; SECOND ORDERS; TRANSITION STATE;

CHEMICAL BONDS; CHEMICAL REACTIONS; DISPERSIONS; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION;

DENSITY FUNCTIONAL THEORY;

EID: 70350405341     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp906502y     Document Type: Article

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