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New Insights into Aromaticity through Novel Delta Polynomials and Delta Aromatic Indices.
- Source :
- Symmetry (20738994); Apr2024, Vol. 16 Issue 4, p391, 26p
- Publication Year :
- 2024
-
Abstract
- We have developed novel polynomials called delta polynomials, which are, in turn, derived from the characteristic and matching polynomials of graphs associated with polycyclic aromatic compounds. Natural logarithmic aromatic indices are derived from these delta polynomials, which are shown to provide new insights into the aromaticity of polycyclic aromatic compounds, including the highly symmetric C<subscript>60</subscript> buckminsterfullerene, several other fullerenes, graphene, kekulene series and other cycloarenes, such as polycyclic circumcoronaphenes and coronoids. The newly developed aromatic index yields a value of 6.77 for graphene, 6.516865 for buckminsterfullerene C<subscript>60</subscript>(I<subscript>h</subscript>), 5.914023 for kekulene (D<subscript>6h</subscript> symmetry), 6.064420 for coronene (D<subscript>6h</subscript>), 6.137828 for circumcoronene (D<subscript>6h</subscript>), 6.069668 for dicronylene and so forth. Hence, the novel scaled logarithmic aromatic delta indices developed here appear to provide good quantitative measures of aromaticity, especially when they are used in conjunction with other aromatic indicators. [ABSTRACT FROM AUTHOR]
- Subjects :
- POLYCYCLIC aromatic compounds
AROMATICITY
POLYNOMIALS
BUCKMINSTERFULLERENE
Subjects
Details
- Language :
- English
- ISSN :
- 20738994
- Volume :
- 16
- Issue :
- 4
- Database :
- Complementary Index
- Journal :
- Symmetry (20738994)
- Publication Type :
- Academic Journal
- Accession number :
- 176905283
- Full Text :
- https://doi.org/10.3390/sym16040391