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

ABSTRACT: The aromatically relevant parameters of boron-rich inorganic benzenes-neutral and dianionic 1,4-diaza-2,3,5,6-tetraborinine derivatives (B₄N₂R₆)-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 B₄N₂ benzene analogue stabilized by Lewis bases lies in between those of benzene and borazine. On the other hand, the aromaticity of the dianionic B₄N₂ 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 d

SUBMITTER: Ota K 

PROVIDER: S-EPMC8691108 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature