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Aromatic nature of neutral and dianionic 1,4-diaza-2,3,5,6-tetraborinine derivatives.

Kei OtaRei Kinjo
Published in: RSC advances (2021)
The aromatically relevant parameters of boron-rich inorganic benzenes-neutral and dianionic 1,4-diaza-2,3,5,6-tetraborinine derivatives (B 4 N 2 R 6 )-have been computationally estimated and evaluated from geometric, electronic, magnetic, and energetic points of view. The majority of the criteria (ASE, NICS zz , ELF, and PDI) indicate that the aromaticity of the neutral B 4 N 2 benzene analogue stabilized by Lewis bases lies in between those of benzene and borazine. On the other hand, the aromaticity of the dianionic B 4 N 2 benzene analogue 4' is controversial. The pronounced aromatic nature of 4' is supported by ELF π , PDI, and NICS πzz , but ASE, the FiPC-NICS plot, and ACID oppose this. These data confirm that even with the same B 4 N 2 -skeletal framework of a 6π-system, the aromatic feature varies depending on the overall charge of the B 4 N 2 systems.
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