Synthesis, crystal structures, spectroscopy, and quantum chemical studies on the 4-dimethylaminopyridinium-2,4-dinitrophenolate: an organic NLO material for optoelectronics.
DFT
FT-IR/FT-Raman
NLO
UV–vis
Z-scan
Journal
Journal of molecular modeling
ISSN: 0948-5023
Titre abrégé: J Mol Model
Pays: Germany
ID NLM: 9806569
Informations de publication
Date de publication:
29 Nov 2023
29 Nov 2023
Historique:
received:
16
01
2023
accepted:
07
11
2023
medline:
29
11
2023
pubmed:
29
11
2023
entrez:
28
11
2023
Statut:
epublish
Résumé
In this work, the 4-dimethylaminopyridinium-2,4-dinitrophenolate (4DMAP + 2,4DNP) by slow evaporation solution growth method has been presented. The Fourier transform infrared (FT-IR) (4000-400 cm The computational calculation has been carried out with density functional theory (DFT) in ground state with Gaussian program package. Optimized geometrical parameters (bond distances, bond angles, and dihedral angles) have been obtained and compared with X-ray crystallography data. The calculated fundamental vibrational frequencies from DFT/B3LYP with 6-311 + + G(d,p) level of theory were scaled so as to agree with the observed results, and the scaling factors were reported. Experimental and computed ultraviolet-visible (UV-Vis) spectra in acetone and methanol solvents were found comparable to each other. Furthermore, the frontier molecular orbitals (FMOs) energies, molecular electrostatic potential (MEP), nonlinear optical (NLO), hirshfeld surface (HS), and global chemical descriptors of the molecule were also calculated. The thermal stability and the melting point of the title compound were analyzed by the thermogravimetric analysis/differential thermal analysis (TGA/DTA) techniques. The mechanical behavior of the organic single crystal was measured by Vickers micro-hardness method. The third-order nonlinear optical properties such as nonlinear refractive index (n The theoretical and experimental NLO values clearly proposed that the nonlinearity of 4DMAP + 2,4DNP molecule could be helped as a potential candidate for optical limiting, frequency doubling, and optical switching applications.
Identifiants
pubmed: 38017290
doi: 10.1007/s00894-023-05785-0
pii: 10.1007/s00894-023-05785-0
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
388Informations de copyright
© 2023. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.
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