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DFT computational study of optical properties for bis-Schiff bases of 8-aminoquinoline derivatives and furan-2, 3-di-carbaldehyde.
- Source :
-
Structural Chemistry . Oct2024, Vol. 35 Issue 5, p1577-1587. 11p. - Publication Year :
- 2024
-
Abstract
- Optimization of nine bis-Schiff bases derived from 5-substituted-8-aminoquinoline (I) and furan-2, 3-di-carbaldehyde (II) molecules was performed using density functional theory (DFT) in B3LYP/6-311G++ (d, p) level of theory and based on the optimized structures, structural parameters, dipole moments, as well as frontier molecular orbitals of the desired bis-Schiff bases (III) were calculated. The statistical thermodynamic functions, i.e., enthalpy changes (ΔHºr = 10.21 kcalmol−1) and Gibbs energy changes (ΔGºr = 12.62 kcalmol−1) were obtained from the theoretical harmonic frequencies (freq keyword). Each of these imines has four geometrical isomers (ZZ, EZ, ZE, and EE), and their relative stability for III-H was studied. It was found that ZZ (III-H) is the most unstable (9.20 kcalmol−1) in four isomers. To check the nonlinear optical (NLO) properties of these organic compounds the first hyperpolarizability (βtotal) and average polarizability (αave) parameters were calculated. All of these bis-Schiff bases (III) have βtotal values larger than the magnitude of the βtotal value for urea (a standard molecule) and III-NO2 is the best NLO material in studied compounds. So for III-NO2, Mulliken atomic charges analysis, frontier orbitals, and molecular electrostatic potential (MEP) surfaces have been studied. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 10400400
- Volume :
- 35
- Issue :
- 5
- Database :
- Academic Search Index
- Journal :
- Structural Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 179459763
- Full Text :
- https://doi.org/10.1007/s11224-024-02296-3