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Volumn 71, Issue 24, 2006, Pages 9013-9022

CASPT2//CASSCF study on the photolysis mechanism of 2,3-diazabicyclo[2.1.1] hex-2-ene: α C-N versus β C-C cleavage

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; HYDROGEN; PHOTOLYSIS; POTENTIAL ENERGY;

EID: 33751559354     PISSN: 00223263     EISSN: None     Source Type: Journal    
DOI: 10.1021/jo0611622     Document Type: Article
Times cited : (7)

References (56)
  • 45
    • 33751574702 scopus 로고    scopus 로고
    • note
    • The (10,9) active space is obtained from the (12,10) active space described in the text by removing the doubly occupied lone pair orbital of the N atom of the broken C-N bond.
  • 46
    • 33751584888 scopus 로고    scopus 로고
    • note
    • The (4,4) active space consists of two radical orbitals (centered at the C and N atoms of the broken C-N bond) and σ, σ* orbitals of the intact C-N bond.
  • 55
    • 33751561804 scopus 로고    scopus 로고
    • note
    • The (6,6) active space consists of two carbene orbitals, π, π* of the C=C bond and the σ, σ* orbitals of the C-H bond to be broken.
  • 56
    • 33751581626 scopus 로고    scopus 로고
    • note
    • The (4,4) active space consists of two carbene orbitals, π, π* of the C=C bond .


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.