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• W2023143554 startingPage "72" @default.
• W2023143554 abstract "Two isomeric coronene-borazine hybrids C18B3N3H12, in which a central or outer C6-cycle is formally replaced by an alternating B3N3 cycle, are assessed for aromaticity on the ring-current criterion. Calculations for the B3LYP/6-31G** optimized structures (of D3h and Cs symmetry, respectively) at the coupled-Hartree-Fock ipsocentric level for treatment of magnetic response properties show distinct patterns of π-current: central substitution isolates a strongly diatropic C18 perimeter, whereas outer substitution leaves a phenanthrene-like circulation in the carbon-only region of the molecule. Circulations within the B3N3 moiety are limited to localized “lone-pair” circulations on the nitrogen centres. In the limit of the replacement strategy, where all C6 cycles are replaced, as in hexaborazino-coronene (B12N12H12, D3h), all π-currents become localized on nitrogen centers." @default.
• W2023143554 created "2016-06-24" @default.
• W2023143554 creator A5025309888 @default.
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• W2023143554 date "2013-02-01" @default.
• W2023143554 modified "2023-09-27" @default.
• W2023143554 title "Aromaticity of Benzenoid-Borazinoid Hybrids: Current Maps for Hetero-Graphenes" @default.
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• W2023143554 doi "https://doi.org/10.1080/10406638.2012.740547" @default.
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