Scholarlink

<p>The quinoline derivative (E)-1-(4-{[(E)-(2,7-dichloroquinolin-3-yl)methylene]amino}phenyl)ethan-1-one oxime (E1QPH) was investigated experimentally using the solvatochromic shift method. Absorption and fluorescence spectra were recorded in solvents of varying polarity. Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were carried out using Gaussian 16&#xa0;W. Geometry optimization at the B3LYP/6-311G level of theory revealed an increase in dipole moment from 2.6 D in the ground state to 3.5 D in the excited state, indicating enhanced molecular polarity upon electronic excitation. This behavior demonstrates a pronounced solvatochromic effect associated with intramolecular charge transfer (ICT). HOMO–LUMO and molecular electrostatic potential (MEP) analyses confirmed significant charge delocalization and chemical softness. Furthermore, thermodynamic parameters were found to increase systematically with temperature. The relatively narrow HOMO–LUMO energy gap facilitates strong ICT-based electronic transitions, highlighting the potential of E1QPH for applications in optoelectronic and photonic devices.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

DFT and TD-DFT Insights into the Solvatochromic and Electronic Properties of a Quinoline Derivative (E1QPH)

  • 期刊论文

  • 发表日期：

    2026年4月23日

查看全文
  • Bhagyalaxmi I. Bagewadi,
  • P.K Ingalagondi,
  • S. G Gounhalli

摘要

The quinoline derivative (E)-1-(4-{[(E)-(2,7-dichloroquinolin-3-yl)methylene]amino}phenyl)ethan-1-one oxime (E1QPH) was investigated experimentally using the solvatochromic shift method. Absorption and fluorescence spectra were recorded in solvents of varying polarity. Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were carried out using Gaussian 16 W. Geometry optimization at the B3LYP/6-311G level of theory revealed an increase in dipole moment from 2.6 D in the ground state to 3.5 D in the excited state, indicating enhanced molecular polarity upon electronic excitation. This behavior demonstrates a pronounced solvatochromic effect associated with intramolecular charge transfer (ICT). HOMO–LUMO and molecular electrostatic potential (MEP) analyses confirmed significant charge delocalization and chemical softness. Furthermore, thermodynamic parameters were found to increase systematically with temperature. The relatively narrow HOMO–LUMO energy gap facilitates strong ICT-based electronic transitions, highlighting the potential of E1QPH for applications in optoelectronic and photonic devices.