4<i>n</i> + 2 = 6<i>n</i>? A Geometrical Approach to Aromaticity?

نویسندگان

چکیده

Using a simple but powerful geometrical/topological notion of aromaticity based on the shell model (Zdetsis, A. D. J. Phys. Chem. C 2018, 122, 17526–17536) and bipartite topology, we uncover, top geometrical virtual “equivalence” fundamental Hückel Clar rules aromaticity, significance empty peripheral rings, which are shown to be linked zigzag edge states. Such rings can thought as “inversion symmetry incompatible”. Thus, elimination these under existing constrains preserves pattern leads substantial improvement in stability and/or sublattice imbalance, resulting larger electronic band gaps lack edge/end ideas, illustrate that trigonal D3h-symmetric nanographens cannot graphene-like because they either armchair without Dirac points or zigzag-bonded (triangulenes) topologically frustrated with high spin This is also true for hexagonal heteroatomic BN SiC structures, contrary homoatomic silicene, germanene, so forth. Existing paradigms highly suggestive such an process could occur naturally.

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ژورنال

عنوان ژورنال: Journal of Physical Chemistry A

سال: 2021

ISSN: ['1089-5639', '1520-5215']

DOI: https://doi.org/10.1021/acs.jpca.1c02872