article · Molecular Physics
This computational study assesses the linear and non-linear optical, physical, and chemical characteristics of specific quinoline derivatives using density functional theory. Researchers analysed molecular geometries and calculated linear optical traits alongside non-linear optical properties, including total first hyperpolarisability and electric field-induced second harmonic generation in a solvent environment. Evaluations of global conceptual reactivity and molecular electrostatic potential indicate that the distribution of electron density gives the structures a polar character, promoting good non-linear optical performance. Further analysis shows that weak interactions within the 2-formyl-quinoline dimer may drive enhanced non-linear optical properties. Additionally, ultraviolet-visible spectrum findings reveal that 6-amino-2-formyl-quinoline displays semiconductor organic material behaviours suitable for exploration in green energy systems.
Identifying efficient organic materials is important for developing sustainable alternatives to traditional inorganic semiconductors. By modeling how molecular structures influence light and electrical interactions, this computational research helps screen viable quinoline derivatives for next-generation solar energy harvesting and optoelectronic devices without the immediate need for costly, resource-intensive laboratory syntheses.
This work points towards potential applications in organic photovoltaics, solar cells, and non-linear optical devices. The direct beneficiaries would be developers of organic electronic materials and solar technology manufacturers seeking alternative green components. Because this research is strictly computational, it represents an early-stage exploration that requires laboratory synthesis and empirical testing before commercial translation can occur.
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In this work, we have performed a computational study of the linear and nonlinear optical, physical and chemical properties of some quinoline derivatives within density functional theory (DFT) using PBE/6-311G++(d, p) theoretical level . The molecular geometries have been analysed using the appropriate B3LYP/6-311++G(d,p) computational level. Linear optical such as the polarizability <α> and the polarizability anisotropy <Δα> and non-linear optical properties, namely the first hyperpolarizability βtot, electric field-induced second harmonic generation (EFISHG) β// have been calculated using COSMO model in DMSO solvent. The relation between electronic gap energy and the first hyperpolarisability β was also evaluated. Global conceptual reactivity descriptors and molecular electron potential analyses were performed, indicating that the electron density distribution along the studied structure makes it have a polar character, which leads to good non-linear optical properties. QTAIM analysis demonstrates that the presence of weak interaction in the 2-formyl-quinoline dimer may be the origin of the increases of the nonlinear optical properties. UV–Vis spectrum analysis indicates that 6-amino-2-formyl-quinoline may be used as a semiconductor organic material, which is considered a promising green energy organic material for possible future use as an alternative organic photovoltaic material in solar cells and other nonlinear optical applications.
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DOI: 10.1080/00268976.2025.2456112
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