Abstract
The reaction mechanism and the development of the aromaticity along the trimerization of acetylene to yield benzene have been analyzed by means of use of the electron localization function (ELF) and the catastrophe theory. The electronic rearrangements associated to bond breaking/forming processes are characterized by four catastrophes, which determine five domains of structural stability of the ELF topology along the intrinsic reaction path. The analysis of the ELF separated into in-plane (σ) and out-of-plane (π) contributions shows that the transition structure (TS) has a low σ electron delocalization, being π-aromaticity developed at the final stage of the reaction.
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.
