Cyclization/fission and fragmentation/recombination mechanisms for the 1,2 shift in free radicals: A computational study of H2Ċ-CH2X (X = -C≡CH, -C≡N, -CH=CH2, and -CH=NH) and H2Ċ-CH2CY=O (Y = -H, -F, -Cl, -CH3,-CN, -SH, -SCH3, -OH, and -O-)

Journal of Physical Chemistry A

Volumn 104, Issue 48, 2000, Pages 11347-11354

  George, Philip ^a   Glusker, Jenny P ^a   Bock, Charles W ^a,b  

^a FOX CHASE CANCER CENTER   (United States)

^b THOMAS JEFFERSON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBONYL SUBSTITUENT GROUP; CHAIN STRUCTURE; CYCLIZATION; DENSITY FUNCTIONAL THEORY; FRAGMENTATION; POTENTIAL ENERGY SURFACE; RECOMBINATION; THREE MEMBERED RING STRUCTURE; TRANSITION STATE;

CHEMICAL ACTIVATION; CHEMICAL BONDS; CHEMICAL REACTIONS; ELECTRON ENERGY LEVELS; FREE ENERGY; MOLECULAR STRUCTURE; OLEFINS; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; REACTION KINETICS; SUBSTITUTION REACTIONS;

FREE RADICALS;

EID: 0034427328     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp001318g     Document Type: Article

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