The role of d-electron metal ions complexation on the nonlinear-optical parameters of new trans-dichloropalladium(II) complex

The UV-Vis spectroscopy and nonlinear-optical properties of new trans-dichloropalladium(II) complex of 7-azaindole have been investigated using computational chemistry and experimental method. Optical properties were executed using UV-Vis spectroscopy in the spectral range (200-800) nm. The TD-DFT/B...

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Bibliographic Details
Published in:Molecular Crystals and Liquid Crystals 2019-12, Vol.695 (1), p.99-105
Main Authors: Migalska-Zalas, A., Waszkowska, K., Morzyk-Ociepa, B., Sahraoui, B.
Format: Article
Language:English
Subjects:
Absorption spectra
Atomic properties
Cations
Complexation
Computational chemistry
DFT/TDHF methods
Experimental methods
Mathematical analysis
Metal ions
Nonlinear optics
Optical properties
Palladium
Physics
Second-order hyperpolarizability
third harmonic generation
Time dependence
trans-dichloropalladium(II) complexes
Ultraviolet spectroscopy
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Summary:The UV-Vis spectroscopy and nonlinear-optical properties of new trans-dichloropalladium(II) complex of 7-azaindole have been investigated using computational chemistry and experimental method. Optical properties were executed using UV-Vis spectroscopy in the spectral range (200-800) nm. The TD-DFT/B3LYP functional method with LanL2DZ basis set for palladium atom and 6-311G++(d,p) for remaining atoms were used to extract the electronic absorption spectra. For nonlinear-optical properties calculation, second-order hyperpolarizabilities (γ), we used the time-dependent Hartree-Fock (TDHF) level of theory with LanL2DZ and 6-31G(d,p) functional for appropriate atoms. In this work, we studied the influence of the metal cations complexation on the possibility of modulating NLO properties at the molecular level. The calculated results are in good agreement with the experimental values.
ISSN:1542-1406
1563-5287
1527-1943
DOI:10.1080/15421406.2020.1723910