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- 2018
Structural and Optical Properties of Some 5, 8-Diaminoquinoxaline Schiff Bases: Quantum Chemical CalculationsKeywords: Dipole moment, Polarizability, Density functional theory (DFT), Optical properties, Hyperpolarizability, 5, 8-diaminoquinoxaline, Frontier molecular orbitals, Schiff bases, list of open access journals, open access, open access journals, open access publication, open access publisher, open access publishing, open access journal articles, imedpub, imedpub publishing, insight medical publishing, imedpub online Abstract: The molecular structure and optical properties of Schiff bases derived from condensation 4-substituated benzaldehyde (1) and 5, 8-diaminoquinoxaline were researched. These Schiff bases were survived using DFT/B3LYP method and 6-311++G (d, p) basis sets. This is the first report on the linear, non-linear optical properties and HOMO-LUMO molecular orbitals analysis of these compounds. Also, some quantum chemical parameters derived from frontier molecular orbitals were studied.
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