Abstract
Ring-current diamagnetism of a polycyclic π-system is closely associated with thermodynamic stability due to the individual circuits. Magnetic resonance energy (MRE), derived from the ring-current diamagnetic susceptibility, was explored in conjunction with graph-theoretically defined topological resonance energy (TRE). For many aromatic molecules, MRE is highly correlative with TRE with a correlation coefficient of 0.996. For all π-systems studied, MRE has the same sign as TRE. The only trouble with MRE may be that some antiaromatic and non-alternant species exhibit unusually large MRE-to-TRE ratios. This kind of difficulty can in principle be overcome by prior geometry-optimisation or by changing spin multiplicity. Apart from the semi-empirical resonance-theory resonance energy, MRE is considered as the first aromatic stabilisation energy (ASE) defined without referring to any hypothetical polyene reference.
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.
