Improved reaction and activation energies of [4+2] cycloadditions, [3,3] sigmatropic rearrangements and electrocyclizations with the spin-component- scaled MP2 method

Chemistry - A European Journal

Volumn 10, Issue 24, 2004, Pages 6468-6475

  Goumans, T P M ^a   Ehlers, Andreas W ^a   Lammertsma, Koop ^a   Würthwein, Ernst Ulrich ^b   Grimme, Stefan ^b  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

^b UNIVERSITY OF MÜNSTER   (Germany)

Author keywords

Ab initio calculations; Cope rearrangement; Diels Alder reaction; Electrocyclization reaction; Heterocycles; Pericyclic reaction

Indexed keywords

ACTIVATION ENERGY; CORRELATION METHODS; ELECTRONIC STRUCTURE; QUANTUM THEORY;

CYCLOADDITIONS; DIELS-ALDER REACTIONS; ELECTRONIC CORRELATION; SIGMATROPIC REARRANGEMENTS;

ADDITION REACTIONS;

ACCELERATION; ARTICLE; ATOM; CALCULATION; CHEMICAL REACTION; CORRELATION ANALYSIS; CYCLIZATION; CYCLOADDITION; DIELS ALDER REACTION; ELECTROCHEMISTRY; ELECTRONICS; ENERGY; EVALUATION; EXPERIMENT; INTERMETHOD COMPARISON; ORGANIC CHEMISTRY; PREDICTION; QUANTUM MECHANICS; REACTION ANALYSIS; THEORETICAL STUDY;

EID: 10944242354     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/chem.200400250     Document Type: Article

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