ChemInform Abstract: Aromaticity in X₃Y₃H₆ (X: B, Al, Ga; Y: N, P, As), X₃Z₃H₃ (Z: O, S, Se), and Phosphazenes. Theoretical Study of the Structures, Energetics, and Magnetic Properties.

Abstract

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Aromaticity in isoelectronic analogues of benzene, carborazine and borazine: Perspective from electronic structure and magnetic property

“…Inspired by this synthesis experiment, extensive research has been conducted on the aromaticity of borazine, but the conclusions are inconsistent. For examples, Iwaki and Udagawa 5 investigated the effect of the introduction of heteroatoms into the benzene on the aromaticity through index of deviation from aromaticity (IDA), 6 nucleus-independent chemical shift (NICS), 7 and harmonic oscillator model of aromaticity (HOMA) 8 methods, and the borazine is accordingly proposed to be anti-aromatic, non-aromatic, and aromatic, respectively; Schleyer et al, 9 after calculating the NICS values separated into the NICS() and NICS(π) contributions, stated that the borazine is not aromatic due to the strong polarity of B-N bond, similar to the conclusion drawn by Jemmis et al 10 through magnetic https://doi.org/10.26434/chemrxiv-2024-g3x14 ORCID: https://orcid.org/0000-0002-7079-1907 Content not peer-reviewed by ChemRxiv. License: CC BY 4.0 3 susceptibility exaltation (MSE) and from the NICS analyses; Du and coworkers 11 reported the very small gauge-including magnetically induced current (GIMIC) 12 value for borazine, which indicates that borazine is weakly aromatic; Using the dissected magnetically induced current density (MICD) 13 and aromatic stabilization energy (ASE) in combination with Hückel's as well as Baird rules, Báez-Grez and Pino-Rios 14 also demonstrated that borazine should be considered as a weakly aromatic system, and they argued that the aromaticity is associated with a so-called hidden ring current; Islas et al 15 split the π molecular orbitals from the σ ones and used the induced magnetic field (B ind ) and the electron localization function (ELF) methods to derive that borazine should be described as a π aromatic compound, but it is not globally delocalized; Some energetic-based measures have established the aromaticity of borazine, and the degree is about half of that of benzene.…”

Aromaticity in isoelectronic analogues of benzene, carborazine and borazine: Perspective from electronic structure and magnetic property

“…Inspired by this synthesis experiment, extensive research has been conducted on the aromaticity of borazine, but the conclusions are inconsistent. For examples, Iwaki and Udagawa 5 investigated the effect of the introduction of heteroatoms into the benzene on the aromaticity through index of deviation from aromaticity (IDA), 6 nucleus-independent chemical shift (NICS), 7 and harmonic oscillator model of aromaticity (HOMA) 8 methods, and the borazine is accordingly proposed to be anti-aromatic, non-aromatic, and aromatic, respectively; Schleyer et al, 9 after calculating the NICS values separated into the NICS() and NICS(π) contributions, stated that the borazine is not aromatic due to the strong polarity of B-N bond, similar to the conclusion drawn by Jemmis et al 10 through magnetic https://doi.org/10.26434/chemrxiv-2024-g3x14-v2 ORCID: https://orcid.org/0000-0002-7079-1907 Content not peer-reviewed by ChemRxiv. License: CC BY 4.0 3 susceptibility exaltation (MSE) and from the NICS analyses; Du and coworkers 11 reported the very small gauge-including magnetically induced current (GIMIC) 12 value for borazine, which indicates that borazine is weakly aromatic; Using the dissected magnetically induced current density (MICD) 13 and aromatic stabilization energy (ASE) in combination with Hückel's as well as Baird rules, Báez-Grez and Pino-Rios 14 also demonstrated that borazine should be considered as a weakly aromatic system, and they argued that the aromaticity is associated with a so-called hidden ring current; Islas et al 15 split the π molecular orbitals from the σ ones and used the induced magnetic field (B ind ) and the electron localization function (ELF) methods to derive that borazine should be described as a π aromatic compound, but it is not globally delocalized; Some energetic-based measures have established the aromaticity of borazine, and the degree is about half of that of benzene.…”

Understanding the Properties of Inorganic Benzenes Based on π-Electron Densities

“…Engelberts et al have studied the electronic structure of inorganic benzene analogues X 3 Y 3 H 6 (X, Y = B, N; B, P; Al, N; Al, P) and B 3 Y 3 H 3 (Y  O, S) using valence bond theory and ring-current maps . Jemmis et al have calculated the structures, energetics, and magnetic properties of X 3 Y 3 H 6 (X = B, Al, Ga; Y = N, P, As) and X 3 Z 3 H 3 (Z = O, S, Se) . Pierrefixe et al have analyzed the aromaticity of heterocyclic and inorganic benzene analogues …”