Theoretical insight into stereoselective reaction mechanisms of 2,4-pentanediol-tethered ketene-olefin [2 + 2] cycloaddition

Journal of Physical Chemistry A

Volumn 116, Issue 4, 2012, Pages 1168-1175

  Kamiya, Katsumasa ^a   Matsui, Toru ^b   Sugimura, Takashi ^c   Shigeta, Yasuteru ^b  

^a UNIVERSITY OF TSUKUBA   (Japan)

^b OSAKA UNIVERSITY   (Japan)

^c UNIVERSITY OF HYOGO   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

[2 + 2] CYCLOADDITION; AB INITIO MOLECULAR DYNAMICS; ACTIVATION ENTROPIES; ACTIVATION FREE ENERGY; CYCLOADDITIONS; DIASTEREOISOMERS; NINE-MEMBERED RINGS; REACTION MECHANISM; REACTION PATHWAYS; STEREOSELECTIVE REACTIONS; THEORETICAL STUDY; TRANSITION STATE;

ACTIVATION ENERGY; CALCULATIONS; CYCLOADDITION; DENSITY FUNCTIONAL THEORY; MOLECULAR DYNAMICS; OLEFINS; REACTION KINETICS;

ORGANIC COMPOUNDS;

2,4 PENTANEDIOL; 2,4-PENTANEDIOL; ALKENE; ETHYLENE DERIVATIVE; GLYCOL; KETENE; KETONE;

ARTICLE; CHEMISTRY; CONFORMATION; CYCLIZATION; MOLECULAR DYNAMICS; STEREOISOMERISM;

ALKENES; CYCLIZATION; ETHYLENES; GLYCOLS; KETONES; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; STEREOISOMERISM;

EID: 84856514517     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp211542m     Document Type: Article

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