Abstract
The Topological Resonance Energy method was used to investigate the aromaticity of triphyrin(2.1.1) and its heteroanalogues. The calculations from indices of local aromaticity, such as Bond Resonance Energy (BRE) and Circuit Resonance Energy (CRE), enabled us to identify the origins of the aromaticity as well as the main conjugation pathways. The BRE and CRE results revealed that the macrocyclic delocalization pathways corresponding to the 14π-electron aromatic systems are not major contributors to global aromaticity. Instead, the five-membered rings show themselves to be the main contributors to the aromaticity of these molecules.
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.
