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<p>The stability, aromaticity, and electronic characteristics of some BN–polycyclic aromatic hydrocarbons (PAHs) in both the gas phase and solution have been investigated using the M06-2X/6-311 +  + G (d, p) level of theory. For this purpose, the integral equation formalism polarizable continuum model (IEFPCM), which is the default in Gaussian09, was employed to simulate solvation effects across a broad range of solvents. The nucleus-independent chemical shift (NICS) parameters—NICS (1)<sub>av</sub>, NICS (1)<sub>diff</sub>, NICS (1)<sub>as</sub>, and NICS (0)<sub>bia</sub>—together with HOMA, were calculated to assess the aromaticity of the BN-containing rings in both the gas phase and solution. The results indicate a clear antiaromatic character for the BN-containing rings in all compounds. The relative electronic energies become increasingly negative with increasing solvent dielectric constant, indicating greater electronic stabilization in more polar solvents. For all compounds, increasing the solvent’s dielectric constant leads to a decrease in band gap, whereas the absolute values of the electronic chemical potential, global chemical hardness, and maximum electronic charge exhibit opposite trends.</p>

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Theoretical evaluation of solvent effects on stability, aromaticity, and electronic properties of BN-PAHs

  • 期刊论文

  • 发表日期：

    2026年1月29日

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  • Sotoodeh Bagheri,
  • Zahra Sadat Mortazavi,
  • Hamid Reza Masoodi

摘要

The stability, aromaticity, and electronic characteristics of some BN–polycyclic aromatic hydrocarbons (PAHs) in both the gas phase and solution have been investigated using the M06-2X/6-311 +  + G (d, p) level of theory. For this purpose, the integral equation formalism polarizable continuum model (IEFPCM), which is the default in Gaussian09, was employed to simulate solvation effects across a broad range of solvents. The nucleus-independent chemical shift (NICS) parameters—NICS (1)av, NICS (1)diff, NICS (1)as, and NICS (0)bia—together with HOMA, were calculated to assess the aromaticity of the BN-containing rings in both the gas phase and solution. The results indicate a clear antiaromatic character for the BN-containing rings in all compounds. The relative electronic energies become increasingly negative with increasing solvent dielectric constant, indicating greater electronic stabilization in more polar solvents. For all compounds, increasing the solvent’s dielectric constant leads to a decrease in band gap, whereas the absolute values of the electronic chemical potential, global chemical hardness, and maximum electronic charge exhibit opposite trends.