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• W2173230724 abstract "Abstract The Clar structure of polybenzenoid hydrocarbons (PBHs) have attracted considerable interest of both theoretical and experimental chemists since it was proposed in the 1950s. However, it remains unclear whether the Clar structure could exist in inorganic PBHs, the boron nitride (BN) analogues where the alternate boron and nitrogen atoms are used to replace the carbon atoms of PBHs. Here, we carry out thorough density functional theory (DFT) calculations to probe the possibility of Clar structures in BN analogues of PBHs. A strong correlation ( r 2 =0.975) between the ring number ( n =3–10) of BN analogues of [ n ]acenes and energy differences between the most and least stable isomers is identified, suggesting the existence of Clar structures in inorganic PBHs. In addition, the slightly weaker correlations in comparison to that ( r 2 =0.989) of the organic PBHs is rationalized by the reduced aromaticity, which is revealed by two aromatic indices: ELF π and SCI." @default.
• W2173230724 created "2016-06-24" @default.
• W2173230724 creator A5012980782 @default.
• W2173230724 creator A5056814484 @default.
• W2173230724 date "2015-11-11" @default.
• W2173230724 modified "2023-10-09" @default.
• W2173230724 title "The Clar Structure in Inorganic BN Analogues of Polybenzenoid Hydrocarbons: Does it Exist or Not?" @default.
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• W2173230724 doi "https://doi.org/10.1002/cphc.201500811" @default.
• W2173230724 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26467786" @default.
• W2173230724 hasPublicationYear "2015" @default.
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