Ab initio calculations on the interconversion of homocub-1(9)-ene and homocub-9-ylidene

Molecular Physics

Volumn 91, Issue 5, 1997, Pages 891-896

  Hrovat, David A ^a   Borden, Weston thatcher ^a  

^a UNIVERSITY OF WASHINGTON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0008771057     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/002689797170996     Document Type: Article

References (17)

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10. We were unable to locate the TS at the (2/2)CASSCF level. Constraining the bond lengths in the TS to those given in [8] and optimizing the bond angles did give an energy difference between 1b and this geometry which was close to that reported in [8]. However, upon releasing the constraints on the bond lengths and resuming the search for a transition state, one was not found.
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