This study provides accounts of the bonding character, electronic structure, and optical properties of the cellulose–polyaniline hybrid complex using principles of quantum mechanics. The calculations revealed cellulose and polyaniline binding energy per unit ranged from -0.52 eV to -0.68 eV. The electron localization function of the complex revealed that there was no value at the interface but deformed basins, indicating a physisorption type of interaction. The highest occupied molecular orbitals and lowest molecular orbitals are mainly dominated by the polyaniline, with minor hybridization of the orbitals of the cellulose in all configurations. These results indicate that the bonding between cellulose and polyaniline is characterized as an unshared electron interaction. Generally, the density of states of the cellulose and polyaniline complex can be considered a superposition of the states of isolated subsystems—the bandgap of the complex ranges from 2.30 eV to 2.87 eV. The lowest bandgap is observed when the prototype polyaniline is placed near the cellulose hydroxy and hydroxymethyl group. Further, the optical absorption spectra are calculated using time-dependent density functional theory. The results indicate that the prominent peak of the prototype polyaniline at 3.59 eV (345.36 nm) is suppressed at the complex. Meanwhile, in the higher energy region, the optical absorption spectra can be considered a superposition of the absorption spectra of the isolated constituents. The results presented here provide new information on the cellulose–polyaniline complex's bonding mechanism and give the resulting electronic–optical properties. The results will be helpful in the development of innovative biomaterials, fibers, and multifunctional composites based on cellulose and polyaniline.

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