A DFT and CASSCF study of photocycloaddition reactions of biradicals from 6-amino-2-(3-thienoyl)-1,4-benzoquinone

Bulletin of the Chemical Society of Japan

Volumn 82, Issue 12, 2009, Pages 1477-1484

  Sharma, Gitanjali ^a   Abraham, Ignatious ^a   Pardasani, Ram T ^a   Bharatam, Prasad V ^b   Mukherjee, Tulsi ^c  

^a UNIVERSITY OF RAJASTHAN   (India)

^b NATIONAL INSTITUTE OF PHARMACEUTICAL EDUCATION AND RESEARCH NIPER   (India)

^c BHABHA ATOMIC RESEARCH CENTRE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; BENZOQUINONES; BIRADICALS; CAS-SCF; DFT-B3LYP; GROUND STATE PARAMETERS; HYDROGEN SHIFTS; PHOTOCYCLOADDITION REACTION; REACTION MECHANISM; RELATIVE STABILITIES; TRANSITION STATE;

ETHYLENE;

PROBABILITY DENSITY FUNCTION;

EID: 73249134753     PISSN: 00092673     EISSN: 13480634     Source Type: Journal    
DOI: 10.1246/bcsj.82.1477     Document Type: Article

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