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Density functional theory (DFT) method was employed to study the nonlinear optical (NLO) response of the nonylphenol isomers with different alkyl substituents (methyl, ethyl, propyl, and isopropyl). The linear alkyl chain (hyperpolarizability, b T ) and alkyl group aggregation (Hyper Rayleigh scattering hyperpolarizability, b HRS ) in nonylphenol isomer has a strong positive influence on the NLO property. Among all the substituents, the methyl dominated alkyl chain nonylphenol isomers are strong NLO materials due to their large polarizability and hyperpolarizability values compared to that of urea/phenol. The absorption spectra obtained from TD-DFT study suggest that the absorption bands are shifted towards the UVVis region, dominated by p-p* transitions. The C-HÁÁÁp intramolecular interactions are a blue shift in nature; however, their function and influence on the NLO property is insignificant. The Rayleigh scattering is dominant for methyl and ethyl substituent, while in the Rayleigh activity is controlled by the natural light. Graphical abstract

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