Investigation Of Nonlinear Optical (NLO) Response Of Metal Complexes via Quantitative Structure-Activity Relationship (QSAR) Method
DOI:
https://doi.org/10.11113/jomalisc.v4.102Keywords:
QSAR, Nonlinear optics, metal variation, DFT, FTIR, NMR, optimizationAbstract
Quantitative structure–activity relationship (QSAR) models establish a quantitative link between the chemical structure of compounds and their activity, providing insight into how specific fragments or sub-structures influence properties. Nonlinear optics (NLO) studies phenomena arising from changes in a material’s optical characteristics under light, where interactions can produce new optical fields with altered phase, frequency, amplitude, polarization, or propagation path. Experimental development of NLO materials is often costly and time-consuming, requiring multiple procedural steps. Computational approaches such as QSAR can predict the NLO potential of compounds more efficiently, reducing the need for extensive experimentation. In this study, nine metal complexes were geometrically optimized using Gaussian16 and analyzed via QSAR. Structure 4 was the most stable, with the lowest optimization energy of –0.7132 a.u., while Structure 6 had the lowest band gap energy of 0.16354 eV. Structure 2 exhibited the highest dipole moment (11.85 D), and Structure 5 showed the lowest (0.00 D). QSAR analysis revealed that band gap energy contributed most significantly to the NLO response of these metal complexes, with an R² value of 0.445. These results highlight the potential of computational QSAR as an effective tool for predicting NLO behavior in metal complexes. Further research is necessary to improve prediction accuracy and to deepen understanding of structure–property relationships in NLO materials.
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