Synthesis, photophysical properties and nonlinear response of a bisquinoline A-D-A with aggregation-induced emission for potential application in optoelectronic devices

Esquivel-González, O.; Vázquez-García, R.A.; Veloz-Rodríguez, M.A.; Muñoz-Pérez, J.E.; Rueda-Soriano, E.; Hernández-Ortiz, O.J.

doi:10.1016/j.chphi.2023.100398

Cited by 1 publication

(1 citation statement)

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“…Furthermore, the adsorption increased when serine amino acid was interacted with doped C 60 , which paves the way towards the possible design and implementation of nanocarrier for detecting amino acid 32 . DFT supported experimental findings for the synthesis of a bisquinoline A-D-A with high planarity, aggregation-induced emission, and interesting photophysical and nonlinear properties by Knoevenagel condensation 33 . The HOMO/LUMO energies show values of − 5.39 eV and − 3.67 eV, respectively, and the electrochemical band gap is − 1.72 eV.…”

Section: Introductionsupporting

confidence: 63%

Molecular modeling analysis for functionalized graphene/sodium alginate composite

Elhaes,

Ibrahim,

Osman

et al. 2024

Sci Rep

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This study examined the functionalization of graphene with easily ionizable elements, such as lithium, and subsequently its interaction with the biopolymer sodium alginate (SA), to highlight its potential for biomedical applications. Utilizing Density Functional Theory (DFT), the research comprehensively investigated the structural, electronic, and spectroscopic properties of these graphene-based composites. The electronic properties of functionalized graphene were investigated using DFT at the B3LYP/6-31G(d,p) level. Among the various configurations studied, graphene exhibited weak interaction with two lithium atoms, displaying the highest reactivity in terms of total dipole moment (TDM) at 5.967 Debye and a HOMO/LUMO energy gap (ΔE) of 0.748 eV. Electrostatic potential mapping revealed that graphene when enhanced with lithium and three units of SA, exhibited an augmented potential density on its surface, a finding corroborated by other investigated physical properties. Notably, the configuration of graphene/3SA/Li, with weak interaction occurring at two side carbons, demonstrated the highest reactivity with a TDM of 15.509 Debye and ΔE of 0.280 eV. Additionally, a shift in the spectral characteristics of graphene towards lower wavenumbers was observed as lithium and SA interacted with the graphene substrate. The PDOS plot for Graphene/3SA/Li, showed the highest contribution in the HOMO orbitals was equally from lithium, sodium, hydrogen, and oxygen, while the lowest contribution was from carbon. This computational analysis provides comprehensive insights into the functionalized graphene systems, aiding in their further development and optimization for practical biomedical use.

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Section: Introductionsupporting

confidence: 63%