dc.contributor.author | Avcı, Davut | |
dc.contributor.author | Özge, Özgen | |
dc.contributor.author | Başoğlu, Adil | |
dc.contributor.author | Sönmez, Fatih | |
dc.contributor.author | Tamer, Ömer | |
dc.contributor.author | Dege, Necmi | |
dc.contributor.author | Atalay, Yusuf | |
dc.date.accessioned | 2023-07-18T07:06:18Z | |
dc.date.available | 2023-07-18T07:06:18Z | |
dc.date.issued | 2023 | en_US |
dc.identifier.citation | Avcı, D., Özge, Ö., Başoğlu, A., Sönmez, F., Tamer, Ö., Dege, N., & Atalay, Y. (2023). 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. Optical and Quantum Electronics, 55(5) doi:10.1007/s11082-023-04668-1 | en_US |
dc.identifier.uri | https://hdl.handle.net/20.500.14002/1982 | |
dc.description.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. © 2023, The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | Springer | en_US |
dc.relation.ispartof | Optical and Quantum Electronics | en_US |
dc.rights | info:eu-repo/semantics/openAccess | en_US |
dc.subject | 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; Density functional theory | en_US |
dc.title | 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 | en_US |
dc.type | article | en_US |
dc.authorid | 0000-0001-7486-6374 | en_US |
dc.department | Meslek Yüksekokulları, Pamukova Meslek Yüksekokulu, Eczane Hizmetleri Programı | en_US |
dc.institutionauthor | Sönmez, Fatih | |
dc.identifier.doi | 10.1007/s11082-023-04668-1 | en_US |
dc.identifier.volume | 55 | en_US |
dc.identifier.issue | 5 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
dc.authorscopusid | 54421145000 | en_US |
dc.identifier.scopus | 2-s2.0-85150029277 | en_US |