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Synthesis, Crystal Structure, and Nonlinear Optical Properties of Zn(II) Complex with 4,4',4''-Tri-tert-Butyl-2,2':6',2''-Terpyridine: A Dual Exploration

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Abstract

The metal complexes are getting immense importance as hi-tech functional materials. In the present investigation, a new Zn(II) complex [Zn(C27H35N3)Cl2] (1) has been synthesized by using 4,4′,4″-tri-tert-butyl-2,2′:6′,2″-terpyridine ligand. The synthesized compound 1 is characterized by X-ray crystallography, IR spectroscopy as well as elemental analysis. The X-rays structure revealed that compound 1 crystallizes in trigonal space group P3221 in which Zn(II) atom is penta coordinated having highly distorted trigonal bipyramidal geometry. The compound 1 has a 2-fold rotational axis parallel to the b axis, which is passing through two opposite N and C atoms in the central pyridine ring, and the Zn atom. Moreover, quantum computational study has been performed to get insights into the optical and nonlinear optical response properties of compound 1. The geometrical structure of compound 1 has been optimized with M06-2X functional and LANL2DZ/6-311G** basis set and it shows good resemblance with the experimental coordinates. The linear polarizabilities including isotropic (αiso) and anisotropic (αaniso) polarizability amplitudes are found to be 69.44 × 10−24 and 34.99 × 10−24 esu, respectively. Similarly, the NLO polarizability (❬γ❭) amplitude for compound 1 is found to be 104.19 × 10–36 esu at M06-2X method, which is ~5 times greater than the p-NA (a model NLO molecule). Additionally, frontier molecular orbitals, molecular electrostatic potentials and Hirshfeld analysis are used to explore the structure-property relationship of compound 1. Thus, the indigenously synthesized compound 1 might be a reasonable candidate for its possible applications as optical and NLO material.

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ACKNOWLEDGMENTS

X.C. acknowledges National Natural Science Foundation of China for drant nos. 21771057 and U1804253). S. Hussain is thankful to Henan Normal University for providing postdoctoral funding. The authors from King Khalid University are grateful to Deanship of Scientific Research of King Khalid University in Saudi Arabia for technical and financial support through grant number R.G.P.2/25/40.

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Authors and Affiliations

  1. School of Chemistry and Chemical Engineering, Henan Key Laboratory of Boron Chemistry and Advanced Energy Materials, Henan Normal University, 453007, Xinxiang, China

    Sajjad Hussain & Xuenian Chen

  2. Department of Chemistry, Mohi-ud-Din Islamic University, Nerian Sharif, Azad Jammu and Kashmir, Pakistan

    Sajjad Hussain

  3. Department of Physics, College of science, King Khalid University, P.O. Box 9004, 61413, Abha, Saudi Arabia

    Shabbir Muhammad & A. M. Alshehri

  4. College of Chemistry and Molecular Engineering, Zhengzhou University, Zhengzhou, China

    Xuenian Chen

  5. Department of Physics, Faculty of Sciences, Erciyes University, 38039, Kayseri, Turkey

    Mehmet Akkurt

  6. Department of Chemistry, University of Azad Jammu and Kashmir, 13100, Azad Kashmir, Muzaffarabad, Pakistan

    Salah Ud Din

  7. Department of Chemistry, BUITEMS, Quetta, Pakistan

    Hamid Ullah

  8. Department of Chemistry, College of Science, King Khalid University, P.O. Box 9004, 61413, Abha, Saudi Arabia

    Abdullah G. Al-Sehemi

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  1. Sajjad Hussain
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Sajjad Hussain, Muhammad, S., Chen, X. et al. Synthesis, Crystal Structure, and Nonlinear Optical Properties of Zn(II) Complex with 4,4',4''-Tri-tert-Butyl-2,2':6',2''-Terpyridine: A Dual Exploration. Russ. J. Inorg. Chem. 65, 368–377 (2020). https://doi.org/10.1134/S0036023620030067

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