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Abstract <p>The DNA binding ability of the organic charge transfer complex formed between 4-dimethylaminopyridine and chloranil in methanol at room temperature was studied using electron absorption spectroscopy, revealing a strong intercalative binding mechanism with an intrinsic binding constant (<i>K</i><sub>b</sub>) of 5.6 × 10<sup>6</sup> M<sup>–1</sup>. This indicates a significant affinity for intercalating between DNA base pairs. The complex, confirmed to have a 1 : 1 stoichiometry through both jobs and photometric methods, demonstrated high stability. Various spectroscopic techniques, including <sup>1</sup>H NMR, FT-IR, P-XRD, and SEM-EDX, supported the charge transfer. Additionally, DFT calculations [CAM-B3LYP/6-31G(d,p)] estimated band gap energy of 2.21 eV, aligning well with experimental findings.</p>

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Investigating Charge Transfer Dynamics: DNA Binding and DFT/PCM Analysis of 4-DMAP and Chloranil Interactions

  • 期刊论文

  • 发表日期：

    2025年8月1日

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  • T. Jagadish,
  • A. Anil kumar,
  • D. Anitha Rangasree,
  • Ch. Pradeep kumar,
  • J. Pragathi,
  • Ch. Rakesh,
  • V. Mahipal

摘要

Abstract

The DNA binding ability of the organic charge transfer complex formed between 4-dimethylaminopyridine and chloranil in methanol at room temperature was studied using electron absorption spectroscopy, revealing a strong intercalative binding mechanism with an intrinsic binding constant (Kb) of 5.6 × 106 M–1. This indicates a significant affinity for intercalating between DNA base pairs. The complex, confirmed to have a 1 : 1 stoichiometry through both jobs and photometric methods, demonstrated high stability. Various spectroscopic techniques, including 1H NMR, FT-IR, P-XRD, and SEM-EDX, supported the charge transfer. Additionally, DFT calculations [CAM-B3LYP/6-31G(d,p)] estimated band gap energy of 2.21 eV, aligning well with experimental findings.