The rearrangement of 2,2-diphenyl-1-[(E)-2-phenylethenyl]cyclopropane to 3,4,4-triphenylcyclopent-1-ene: A DFT analysis

Helvetica Chimica Acta

Volumn 94, Issue 8, 2011, Pages 1389-1405

  Sicking, Willi ^a   Sustmann, Reiner ^a   Mulzer, Johann ^b   Huisgen, Rolf ^c  

^a UNIVERSITY OF DUISBURG ESSEN   (Germany)

^b INSTITUT FÜR ORGANISCHE CHEMIE   (Austria)

^c UNIVERSITY OF MUNICH   (Germany)

Author keywords

Cyclopentene, 3,4,4 triphenyl ; Cyclopropane, 2,2 diphenyl 1 (E) 2 phenylethenyl ; Density functional theory (DFT); Rearrangement reactions

Indexed keywords

BASIS SETS; COMPUTATIONAL STUDIES; CYCLOPENTENES; CYCLOPROPANE, 2,2-DIPHENYL-1-[(E)-2-PHENYLETHENYL]-; DENSITY-FUNCTIONAL THEORY (DFT); ENERGY SURFACE; HYPERSURFACE; REARRANGEMENT REACTIONS; TRANSITION STRUCTURES; TWIST ANGLES;

ACTIVATION ENERGY; EXPERIMENTS; PROPANE; REACTION INTERMEDIATES; SURFACES;

DENSITY FUNCTIONAL THEORY;

2,2 DIPHENYL 1 [2 PHENYLETHENYL]CYCLOPROPANE; 3,4,4 TRIPHENYLCYCLOPENT 1 ENE; CYCLOPENTENE DERIVATIVE; CYCLOPROPANE DERIVATIVE; RADICAL; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; CHEMICAL BOND; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ENANTIOMER; ENERGY; ISOMERIZATION; PRIORITY JOURNAL; RACEMIZATION; REACTION ANALYSIS; SURFACE PROPERTY;

EID: 80051876050     PISSN: 0018019X     EISSN: 15222675     Source Type: Journal    
DOI: 10.1002/hlca.201100142     Document Type: Article

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