High level ab initio exploration on the conversion of carbon dioxide into oxazolidinones: The mechanism and regioselectivity

Journal of Physical Chemistry A

Volumn 112, Issue 29, 2008, Pages 6708-6714

  Mu, Wei Hua ^a   Chasse, Gregory A ^a   Fang, De Cai ^a  

^a NONE

Author keywords

[No Author keywords available]

Indexed keywords

CARBON DIOXIDE; CONTINUUM MECHANICS; MECHANISMS; ORGANIC SOLVENTS; PROBABILITY DENSITY FUNCTION; REGIOSELECTIVITY;

AB-INITIO; AZIRIDINES; BASIS SETS; COMPUTATIONAL RESULTS; OXAZOLIDINONES; POLARIZABLE CONTINUUM MODEL; REACTION MECHANISMS; RING-OPENING; ROOM TEMPERATURES; SECOND ORDERS; SELF-CONSISTENT REACTION FIELD; THF SOLVENT;

DENSITY FUNCTIONAL THEORY;

EID: 84962349329     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp801348w     Document Type: Article

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