Abstract
Controversies about the C9H9+ cations (1)–(5) and their reaction mechanisms have been resolved. The ions studied are barbaral-9-yl cation (1), bicyclo[3.2.2]nona-3,6,8-trienyl cation (2), a related ion having D3h symmetry (3) and bicyclo[4.3.0]nonatrienyl cations with (5) and without (4) 1,4-bishomointeractions. All these ions are found to be represented by potential energy minima and the following energy ordering is obtained (STO-3G)(3) > (2) > (1) > (4) > (5). Since the controversial ion (3) is found to have too high an energy it is suggested not to participate significantly in the partial and totally degenerate rearrangements of (1). Most likely the totally degenerate rearrangement of (1) proceeds via ion (2). The computational results are in agreement with recent experimental results.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
