Theoretical study of thermal rearrangements of 1-hexen-5-yne, 1,2,5-hexatriene, and 2-methylenebicyclo[2.1.0]pentane

Journal of Organic Chemistry

Volumn 77, Issue 5, 2012, Pages 2337-2344

  Bozkaya, Uǧur ^a,b   Özkan, Ilker ^b  

^a ATATÜRK UNIVERSITY   (Turkey)

^b MIDDLE EAST TECHNICAL UNIVERSITY   (Turkey)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO METHOD; ACTIVATION PARAMETER; CCSD; COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELDS; COUPLED-CLUSTER SINGLES AND DOUBLES; DENSITY FUNCTIONAL THEORIES (DFT); ENERGY VALUE; FIRST-ORDER; ISOMERIZATION REACTION; MULTI REFERENCE; PERTURBATION THEORY; PRODUCT DISTRIBUTIONS; PRODUCT FRACTION; REACTION ENERGY; SECOND ORDERS; TARGET SYSTEMS; THEORETICAL INVESTIGATIONS; THEORETICAL STUDY; THERMAL REARRANGEMENT; TIME-DEPENDENT; TRANSITION STATE THEORIES;

ACTIVATION ENERGY; DIFFERENTIAL EQUATIONS; ISOMERIZATION; PARAFFINS; QUANTUM CHEMISTRY; RATE CONSTANTS;

EXPERIMENTS;

1 HEXEN 5 YNE; 1,2,5 HEXATRIENE; 2 METHYLENEBICYCLO[2.1.0]PENTANE; CYCLOPENTANE DERIVATIVE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; COMPLETE ACTIVE SPACE SELF CONSISTENT FIELD; CONCENTRATION (PARAMETERS); COUPLED CLUSTER SINGLES AND DOUBLE WITH PERTURBATIVE TRIPLE; DENSITY FUNCTIONAL THEORY; ENERGY; ISOMERIZATION; KINETICS; MULTIREFERENCE SECOND ORDER MOLLER PLESSET PERTURBATION THEORY; PYROLYSIS; REACTION ANALYSIS;

ALKENES; ALKYNES; BICYCLO COMPOUNDS; MOLECULAR STRUCTURE; PENTANES; POLYENES; QUANTUM THEORY; TEMPERATURE;

EID: 84857866991     PISSN: 00223263     EISSN: 15206904     Source Type: Journal    
DOI: 10.1021/jo202645k     Document Type: Article

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