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
| Autor: | Davut Avcı, Özgen Özge, Adil Başoğlu, Fatih Sönmez, Ömer Tamer, Necmi Dege, Yusuf Atalay |
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| Přispěvatelé: | Kapadokya Üniversitesi, Kapadokya Meslek Yüksekokulu, Optisyenlik Bölümü, Özge, Özgen |
| Jazyk: | angličtina |
| Rok vydání: | 2023 |
| Předmět: |
Metal complex
Schiff base Isothiocyanate Optical properties Density functional theory Hirshfeld surface analysis SC-XRD UV–Vis absorption spectra Electrical and Electronic Engineering Cobalt compounds Condensation reactions Crystal structure Energy gap Geometry Lithium compounds Manganese compounds Metal complexes Nickel compounds Nonlinear optics Optical conductivity Optical variables control Refractive index Structural optimization Surface analysis Synthesis (chemical) X ray diffraction Complex 1 Density-functional-theory Hirshfeld surface analyse Hirshfeld surfaces Isothiocyanates SC-XRD UV–vis absorption spectrum Schiff-base Synthesised UV-vis absorption spectrum XRD Atomic and Molecular Physics and Optics Electronic Optical and Magnetic Materials |
| Popis: | 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. © 2023, The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature. |
| Databáze: | OpenAIRE |
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