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Synthesis, crystal structures, and DFT calculations: novel Mn(II), Co(II) and Ni(II) complexes of N-(pyridin-2-ylmethylene)methanamine with isothiocyanate as promising optical materials

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Abstract

To investigate the optical parameters, novel metal complexes of N-(pyridin-2-ylmethylene)methanamine (L1), obtained as Schiff base by the condensation reaction of 2-pyridinecarboxaldehyde with methylamine, and isothiocyanate {[Mn(L1)2(NCS)2], (1), [Co(L1)2(NCS)2], (2), [Ni(L1)2(NCS)2], (3)} were synthesized. FT–IR and UV–Vis spectra were applied to examine the spectral features for complexes 1,2/3 characterized by XRD/LC-HRMS. Hirshfeld surface analysis was performed to describe intermolecular interactions for complexes 1 and 2. Moreover, the CAM-B3LYP and ωB97XD/6–311 + G(d,p)//LanL2DZ levels of DFT/TD-DFT methods were used to survey optimal complex structures, spectral and nonlinear optical parameters, as well as remarkable contributions in the electronic transitions for synthesized complexes 1–3. In the mid-IR region, the mean refractive index/polarizability parameters for 1–3 were found to be 1.63/5.87 × 10–24 esu, 1.46/4.80 × 10–24 esu, and 1.50/4.48 × 10–24 esu, respectively. By considering the UV–Vis absorption parameters, the experimental refractive index, optical band gap, polarizability, optical conductivity, and third-order nonlinear optical susceptibility parameters for complexes 1–3 in methanol were examined. The maximum third-order NLO susceptibility values in the photon energies of 4.68, 4.21, and 5.25 eV were obtained at 51.65 × 10–13, 51.42 × 10–13, and 51.42 × 10–13 esu, respectively. In short, detailed experimental and corresponding theoretical spectral and optical parameters for the synthesized complexes were investigated in terms of structure–property. The NLO results display that complex 1 may be a candidate for NLO material using in data storage, telecommunications, laser technology, etc. sectors in the future.

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This work was supported by the Scientific Research Projects Unit of Sakarya University (Project Number: 2021-7-25-103).

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Authors and Affiliations

  1. Department of Physics, Faculty of Science, Sakarya University, 54187, Serdivan, Sakarya, Turkey

    Davut Avcı, Özgen Özge, Adil Başoğlu, Ömer Tamer & Yusuf Atalay

  2. Health Vocational School, Cappadocia University, 50400, Ürgüp, Nevşehir, Turkey

    Özgen Özge

  3. Pamukova Vocational High School, Sakarya University of Applied Sciences, 54055, Pamukova, Sakarya, Turkey

    Fatih Sönmez

  4. Department of Physics, Faculty of Science, Ondokuz Mayıs University, 55139, Samsun, Turkey

    Necmi Dege

Authors
  1. Davut Avcı
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  2. Özgen Özge
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  3. Adil Başoğlu
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  4. Fatih Sönmez
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  5. Ömer Tamer
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  6. Necmi Dege
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  7. Yusuf Atalay
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Contributions

DA methodology, software, formal analysis, writing-original draft, writing-review&editing. ÖÖ data curation, formal analysis, visualization. AB formal analysis, methodology, software. FS formal analysis, investigation, writing-review&editing. ÖT investigation, software. ND data curation, formal analysis, visualization. YA methodology, software.

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Correspondence to Davut Avcı.

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Appendix A

Appendix A

Crystallographic data for the structural analysis has been deposited with the Cambridge Crystallographic Data Centre, CCDC Numbers: 1990152 (complex 1), 1,989,407 (complex 2). Copies of this information may be obtained free of charge from the Director, CCDC, 12 Union Road, Cambridge CB2 1EZ, UK (fax: + 44–1223- 336,033; e-mail: deposit@ccdc.cam.ac.uk or www: http://www.ccdc.cam.ac.uk).

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Avcı, D., Özge, Ö., Başoğlu, A. et al. Synthesis, crystal structures, and DFT calculations: novel Mn(II), Co(II) and Ni(II) complexes of N-(pyridin-2-ylmethylene)methanamine with isothiocyanate as promising optical materials. Opt Quant Electron 55, 408 (2023). https://doi.org/10.1007/s11082-023-04668-1

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