Abstract
Ab initio SCF MO calculations have been carried out on cyclopropane, isocyanomethane and isocyanocyclopropane in order to elucidate the relative importance of σ-and π-electronic interactions between the substituent and the cyclopropane ring. Complete geometry optimizations have been carried out. The computed structures are in excellent agreement with experimental structure determinations. Bond lengths, gross charges and a detailed analysis of bond path gradients yield evidence of a conjugative interaction between the isocyano and the cyclopropyl group and a small hyperconjugative interaction in isocyanomethane. In addition, there is a considerable inductive electron flow from the hydrocarbon moiety to the nitrogen atoms as expected from electronegativity.
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.
