IMOMO(G2MS): A new high-level G2-like method for large molecules and its applications to diels-alder reactions

Journal of Physical Chemistry A

Volumn 101, Issue 2, 1997, Pages 227-233

  Froese, Robert D J ^a   Humbel, Stéphane ^a   Svensson, Mats ^a   Morokuma, Keiji ^a  

^a EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; BUTADIENE; CHEMICAL REACTIONS; CONFORMATIONS; CORRELATION METHODS; ETHYLENE; MATHEMATICAL MODELS;

DIELS ALDER REACTIONS; DIMERIZATION; MALEIC ANHYDRIDE; STEREOISOMERS; STERIC EFFECTS;

MOLECULES;

EID: 0031560545     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp963019q     Document Type: Article

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51. For example, in butadiene dimerization, experiments at 446-660 K led to a barrier of 23.7 kcal/mol (ref 21b above), while experiments at 691-923 K led to a barrier of 26.8 kcal/mol (ref 17 above).