Please use this identifier to cite or link to this item: http://localhost:8080/xmlui/handle/123456789/3886
Full metadata record
DC FieldValueLanguage
dc.contributor.authorAnjalikrishna, P K-
dc.contributor.authorGadre, S R-
dc.contributor.authorSuresh, C H-
dc.date.accessioned2021-11-18T11:34:48Z-
dc.date.available2021-11-18T11:34:48Z-
dc.date.issued2021-07-15-
dc.identifier.citationThe Journal of Physical Chemistry A; 125(27):5999 - 6012en_US
dc.identifier.urihttps://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c04286-
dc.identifier.urihttp://hdl.handle.net/123456789/3886-
dc.description.abstractThe phenomenon of antiaromaticity–aromaticity interplay in aromatic–antiaromatic (A–aA)-fused systems is studied using molecular electrostatic potential (MESP) analysis, which clearly brings out the electron-rich π-regions of molecular systems. Benzene, naphthalene, phenanthrene, and pyrene are the aromatic units and cyclobutadiene and pentalene are the antiaromatic units considered to construct the A–aA-fused systems. The fused system is seen to reduce the antiaromaticity by adopting a configuration containing the least number of localized bonds over antiaromatic moieties. This is clearly observed in 25 isomers of a fused system composed of three naphthalene and two cyclobutadiene units. Denoting the number of π-bonds in the cyclobutadiene rings by the notation (n, n′), the systems belonging to the class (0, 0) and (2, 2) turn out to be the most and least stable configurations, respectively. The stability of the fused system depends on the empty π-character of the antiaromatic ring, hence naphthalene and benzene prefer to fuse with cyclobutadiene in a linear and angular fashion, respectively. Generally, a configuration with the maximum number of ‘empty’ rings (0, 0, 0, ...) is considered to be the most stable for the given A–aA system. The stability and aromatic/antiaromatic character of A–aA-fused systems with pentalene is also interpreted in a similar way. MESP topology, clearly bringing out the distribution of double bonds in the fused systems, leads to a simple interpretation of the aromatic/antiaromatic character of them. Also, it leads to powerful predictions on stable macrocyclic A–aA systems.en_US
dc.language.isoenen_US
dc.publisherAmerican Chemical Societyen_US
dc.subjecthydrocarbonsen_US
dc.subjectaromatic compoundsen_US
dc.subjectenergyen_US
dc.subjectmolecular structureen_US
dc.subjectmathematical methodsen_US
dc.titleAntiaromaticity–Aromaticity Interplay in Fused Benzenoid Systems Using Molecular Electrostatic Potential Topologyen_US
dc.typeArticleen_US
Appears in Collections:2021



Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.