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Principle component analysis for nonlinear optical properties of thiophene-based metal complexes

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Abstract

The simulation of molecular descriptors of thiophene-based metal complexes has been performed using Gaussian 03 and Atomistic toolkit Virtual Nanolab (ATK-VNL) software. It is found that with respect to the obtained molecular descriptors, the molecules show distinct properties. The dimensions of the data set being large, the principal components (PC1 and PC2) have been obtained using principal component analysis (PCA). Analysis has been done for the Linear regression of principal components with first hyperpolarizability and second hyperpolarizability of the molecules. The results indicate that, of all the calculated molecular descriptors of thiophene-based metal complexes, the molecular energy (E), ionization energy (EI), and molecular dipole moment (D) plays a dominant role in determining their nonlinear optical properties i.e., the hyperpolarizability value, of the studied molecules. Also, the molecular descriptors, polarizability (P) and molar refractivity (MR), show considerable impact on the nonlinear optical properties of the studied molecules.

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We have used Gaussian 03 and ATK-VNL software.

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Acknowledgements

The authors are thankful to Jamia Millia Islamia, New Delhi, for the computational facilities.

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Institutional facilities supported the research.

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Authors and Affiliations

  1. Department of Physics, Jamia Millia Islamia, New Delhi, 110025, India

    Anu & Mohd.Shahid Khan

  2. Advanced Material Research Group, CNT Lab, ABV-Indian Institute of Information Technology and Management, Gwalior, 474015, India

    Anurag Srivastava

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Anu performed the study and wrote the manuscript; AS and MSK guide and check the manuscript.

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Correspondence to Mohd.Shahid Khan.

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Anu, Srivastava, A. & Khan, M. Principle component analysis for nonlinear optical properties of thiophene-based metal complexes. J Mol Model 27, 340 (2021). https://doi.org/10.1007/s00894-021-04967-y

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