Ab initio multireference study of Hetero-Diels-Alder reaction of buta-1,3-diene with alkyl glyoxylates

Journal of Molecular Modeling

Volumn 14, Issue 8, 2008, Pages 727-733

  Szefczyk, Borys ^a   Andruniów, Tadeusz ^a   Sokalski, W Andrzej ^a  

^a WROCLAW UNIVERSITY OF TECHNOLOGY   (Poland)

Author keywords

4+2 cycloaddition; Complete active space self consistent field method; Density functional theory; Hetero Diels Alderr eaction mechanism

Indexed keywords

1,3 BUTADIENE; GLYOXYLIC ACID DERIVATIVE; METHYL GLYOXYLATE;

AB INITIO CALCULATION; CATALYST; CHEMICAL REACTION; CHEMICAL STRUCTURE; COMPLETE ACTIVE SPACE SELF CONSISTENT FIELD; CONFERENCE PAPER; CYCLOADDITION; DENSITY FUNCTIONAL THEORY; ENANTIOSELECTIVITY; HETERO DIELS ALDER REACTION; INTERMETHOD COMPARISON; MATHEMATICAL ANALYSIS; MULTICONFIGURATIONAL QUASIDEGENERATE PERTURBATION THEORY; MULTIREFERENCE MOLLER PLESSET 2; PRIORITY JOURNAL; SELF CONSISTENT FIELD; STEREOCHEMISTRY; STEREOSPECIFICITY;

BUTADIENES; GLYOXYLATES; MATHEMATICAL COMPUTING; MODELS, CHEMICAL;

ALNUS;

EID: 47249107355     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-008-0289-9     Document Type: Conference Paper

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