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<p>The structure, spectral-luminescent, and electrical properties of 4-(<i>N,N</i>-dimethylamino)-benzonitrile and a number of related compounds in the ground and lower electronically excited states were studied by quantum chemical methods (DFT, TDDFT, and xMCQDPT2 with inclusion of the solvent effect using the SMD and DPCM models). It was shown that the characteristic dual fluorescence in those systems can be attributed to emission from two lowest-energy singlet electronically excited states with different electrostatic characteristics and molecular geometers, <i>viz.</i>, the flat state B (short-wavelength band) and the state A of higher polarity, where the substituted amino group is twisted with respect to the benzene ring. Both states are formed upon significant redistribution of the electron density, which precludes their identification as the charge-transfer state (A) and the locally excited state (B).</p>

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Nature of dual fluorescence of 4-(N,N-dimethylamino)benzonitrile and related compounds

  • 期刊论文

  • 发表日期：

    2025年3月1日

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  • M. N. Khimich,
  • V. V. Volchkov,
  • M. Ya. Melnikov

摘要

The structure, spectral-luminescent, and electrical properties of 4-(N,N-dimethylamino)-benzonitrile and a number of related compounds in the ground and lower electronically excited states were studied by quantum chemical methods (DFT, TDDFT, and xMCQDPT2 with inclusion of the solvent effect using the SMD and DPCM models). It was shown that the characteristic dual fluorescence in those systems can be attributed to emission from two lowest-energy singlet electronically excited states with different electrostatic characteristics and molecular geometers, viz., the flat state B (short-wavelength band) and the state A of higher polarity, where the substituted amino group is twisted with respect to the benzene ring. Both states are formed upon significant redistribution of the electron density, which precludes their identification as the charge-transfer state (A) and the locally excited state (B).