Investigating the Effect of Ligand Conjugation or Substituent in Ruthenium Complexes for Nonlinear Optical Application

Authors

  • Mamoona Jillani Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, 81310, UTM Johor Bahru, Johor, Malaysia
  • Nur Hidayah Tahang Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, 81310, UTM Johor Bahru, Johor, Malaysia
  • Nur Amira Mohd Yusuf Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, 81310, UTM Johor Bahru, Johor, Malaysia
  • Suhaila Sapari Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, 81310, UTM Johor Bahru, Johor, Malaysia
  • Yee Shi Wee Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, 81310, UTM Johor Bahru, Johor, Malaysia
  • Fazira Ilyana Abdul Razak ᵃDepartment of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, 81310, UTM Johor Bahru, Johor, Malaysia; ᵇDepartment of Physics, Faculty of Science and Technology, Universitas Airlangga, Surabaya, Indonesia

DOI:

https://doi.org/10.11113/mjfas.v21n5.4216

Keywords:

Nonlinear optic, ruthenium complex, Density Functional Theory, ligand conjugation, diaminophosphine

Abstract

Different nonlinear optic (NLO) properties can be achieved by incorporating various π-conjugated substituents with benzene and naphthalene in ruthenium complexes. To assess the NLO characteristics, a combination of experimental and computational approaches was employed to validate the gathered data. This research involved the synthesis of eight compounds, specifically four distinct diaminophosphine ligands (L1-L2) and their corresponding complexes (C1-C4). The synthesis process yielded a percentage range of 36-69%, and the compounds were subsequently characterized using techniques such as Fourier transform infrared spectroscopy (FTIR), 1H and 31P nuclear magnetic resonance (NMR), as well as ultraviolet-visible (UV-vis) spectroscopy. The experimental results were then compared to the theoretical calculations of FTIR, NMR, and UV-Vis spectroscopy to ensure data validation. In the computational aspect of the study, density functional theory (DFT) based on the B3LYP/6-31G(d,p) level was employed to investigate the NLO properties. The DFT method successfully optimized the geometry of the studied compounds with a deviation error ranging from 0.53% to 4.39% in terms of bond lengths and bond angles. By calculating the first hyperpolarizability, βtot, at 1064 nm, it was determined that C3 exhibited a strong NLO property (6748.34 x 10-30 esu) according to the DFT analysis. This high NLO property can be attributed to the presence of an amine group, which acts as a potent electron-donating group (EDG). Furthermore, the calculation of the lowest HOMO-LUMO energy gap for C3 supported these findings and indicated its suitability as a prime candidate for NLO applications.

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Published

02-11-2025

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Vol. 21 No. 5 (2025): September-October

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Copyright (c) 2025 Mamoona Jillani, Nur Hidayah Tahang, Nur Amira Mohd Yusuf, Suhaila Sapari, Shi Wee Yee, fazira ilyana abdul razak

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