Model calculations on the stereoselectivity of the triplet photoreaction of 1,2-dimethyltrimethylene

Angewandte Chemie (International Edition in English)

Volumn 35, Issue 21, 1996, Pages 2502-2504

  Böckmann, Marcus ^a   Klessinger, Martin ^a  

^a UNIVERSITY OF MÜNSTER   (Germany)

Author keywords

Photochemistry; Theoretical chemistry; Trimethylene

Indexed keywords

EID: 0030445990     PISSN: 05700833     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.199625021     Document Type: Article

References (17)

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15. Geometry taken from ref. [6] with idealized methyl groups; radical centers were rotated by a in steps of 15°, while the C-C-C γ angle was varied in steps of 5°. The CI wavefunctions include all configuration state functions (CFS) within an 3-3′ active space. For further details see Ref. [6].
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17. MMX force field of PCMODEL V 5.0, Serena Software, Bloomington, IN, 1993.