Abstract
Abstract The singlet biradical and zwitterionic states of 90° -twisted fulvenes and related compounds were investigated by the open-shell and closed-shell SCF calculations with the MINDO/3 approximation. Although, for the parent fulvene (1), the biradical state was more stable than the zwitterionic state by 23kcal/mol, substitution by some electron-donating groups at the 6-position inversed the relative stability of the two states. Moreover, the case was found in which the two states have nearly degenerate energies. It is shown that the relative stability of the two states is well predicted from the degree of polarization at the planar structure. Also, the variation of the electronic structure upon the double-bond twisting is discussed based on the 3x3 CI calculations.
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.
