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<p>In this study, a series of terpyridine-metal complexes (<b>C1–C9</b>) were subjected to detailed spectroscopic and theoretical analysis. Experimental characterization was carried out using ultraviolet-visible (UV-Vis) and infrared (IR) spectroscopy to probe electronic transitions and vibrational features. Complementary density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were employed to optimize geometries, analyze frontier molecular orbitals, and simulate optical and vibrational spectra. Theoretical predictions closely matched experimental data, providing critical insights into metal–ligand interactions, charge distribution, and electronic transitions. To the best of our knowledge, this is the first report that offers a detailed and systematic computational analysis—covering geometry optimization, electronic spectra, vibrational modes, and frontier molecular orbitals—of terpyridine-based metal complexes within a single unified framework. The integration of computational and spectroscopic approaches offers a comprehensive understanding of the structure–property relationships governing these terpyridine systems. The findings underscore the value of DFT-based methods in rationalizing spectral features and guiding the design of terpyridine-derived functional materials for advanced technological applications.</p>

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Terpyridine-based metal complexes: a combined experimental and DFT investigation of electronic and vibrational properties

  • 期刊论文

  • 发表日期：

    2025年9月22日

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  • Navjot Kaur,
  • Ehsan Ullah Mughal,
  • Nafeesa Naeem,
  • Amina Sadiq,
  • Muhammad Naveed Zafar,
  • Abdullah Yahya Abdullah Alzahrani

摘要

In this study, a series of terpyridine-metal complexes (C1–C9) were subjected to detailed spectroscopic and theoretical analysis. Experimental characterization was carried out using ultraviolet-visible (UV-Vis) and infrared (IR) spectroscopy to probe electronic transitions and vibrational features. Complementary density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were employed to optimize geometries, analyze frontier molecular orbitals, and simulate optical and vibrational spectra. Theoretical predictions closely matched experimental data, providing critical insights into metal–ligand interactions, charge distribution, and electronic transitions. To the best of our knowledge, this is the first report that offers a detailed and systematic computational analysis—covering geometry optimization, electronic spectra, vibrational modes, and frontier molecular orbitals—of terpyridine-based metal complexes within a single unified framework. The integration of computational and spectroscopic approaches offers a comprehensive understanding of the structure–property relationships governing these terpyridine systems. The findings underscore the value of DFT-based methods in rationalizing spectral features and guiding the design of terpyridine-derived functional materials for advanced technological applications.