Conservation of Orbital Symmetry can be Circumvented in Mechanically Induced Reactions

ChemPhysChem

Volumn 11, Issue 15, 2010, Pages 3339-3342

  Friedrichs, Jana ^a   LüßMann, Mathias ^a   Frank, Irmgard ^a  

^a LEIBNIZ UNIVERSITY HANNOVER   (Germany)

Author keywords

Car Parrinello molecular dynamics; Density functional calculations; Reaction mechanisms; Ring opening reactions; Woodward Hoffmann rules

Indexed keywords

BUTENES; CALCULATIONS; DENSITY FUNCTIONAL THEORY; MOLECULAR DYNAMICS; MOLECULAR ORBITALS; STEREOCHEMISTRY;

CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATIONS; CAR-PARRINELLO MOLECULAR-DYNAMICS; FIRST PRINCIPLES MOLECULAR DYNAMICS; FUNDAMENTAL PRINCIPLES; ORBITAL SYMMETRIES; REACTION MECHANISM; RING OPENING REACTION; WOODWARD;

REACTION KINETICS;

EID: 77958539618     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.201000460     Document Type: Article

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