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- W2610896838 abstract "Abstract Ab initio calculations at the CCSD(T) level of theory predict that substitution of a ring member in B 3 H 3 2− by a group 15 element (N or P) may result in a stable, neutral three-membered aromatic ring. Mechanistic study reveals a plausible synthetic pathway – a click reaction between B 2 H 2 and XH (X = N and P). Various NICS based calculations as well as topological analyses of electron density revealed their aromatic character. However, the aromaticity of these molecules is slightly lesser than that of B 3 H 3 2− and C 3 H 3 + ." @default.
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- W2610896838 date "2017-08-01" @default.
- W2610896838 modified "2023-09-23" @default.
- W2610896838 title "Electronic structure, stability, and aromaticity of H 2 B 2 XH (X = N, P) molecules: A theoretical study" @default.
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- W2610896838 doi "https://doi.org/10.1016/j.comptc.2017.05.007" @default.
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