Theoretical studies of metallo (Li and Na) - ene reaction mechanisms

Journal of Physical Chemistry A

Volumn 112, Issue 43, 2008, Pages 10985-10992

  Sakai, Shogo ^a   Hikida, Takahiro ^a  

^a GIFU UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; CATALYST ACTIVITY; LITHIUM; METALS; MOLECULAR ORBITALS; PROPYLENE; RELAY CONTROL SYSTEMS; SODIUM;

AB INITIO; ACTIVATION ENERGY BARRIERS; BOND FORMATIONS; CAS-SCF; COMPLEXATION ENERGIES; ENE REACTIONS; METAL CATALYSIS; METAL MIGRATIONS; MOLECULAR ORBITAL METHODS; REACTION MECHANISMS; STEPWISE REACTIONS; TRANSITION STATES;

ETHYLENE;

EID: 55949129639     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp806506g     Document Type: Article

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45. s symmetry. One is the interaction between the a′ (s and/or p) orbital of the Li atom and the 1π orbital of allyl and the other is the interaction between a″ (p) orbital of Li atom and 2π orbital of allyl. For the CASSCF(4,4) calculation, the active orbitals include one a′ orbital of the Li atom and three π(p) orbitals of allyl. For the CASSCF(4,7) calculation, three virtual orbitals relating to three unoccupied orbitals of Li metal atom were added, and then the active orbitals for CASSCF calculations include both a′ and a″ orbitals (all valence atomic orbitals) of Li atom.
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