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
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.
Source
Optical and Quantum ElectronicsVolume
55Issue
5URI
https://link.springer.com/article/10.1007/s11082-023-04668-1https://doi.org/10.1007/s11082-023-04668-1
https://hdl.handle.net/20.500.12695/2162