Abstract

Lycopene is a highly significant carotenoid in daily life, exhibiting potent antioxidant properties and recognized as one of the most powerful natural antioxidants identified in plants to date. Its functionality originates from electronic and vibrational states that exhibit a high sensitivity to environmental perturbations. Nevertheless, exclusively experimental methodologies face challenges in delivering a comprehensive molecular-level comprehension of the influence exerted by particular environmental factors on the vibronic characteristics. This deficiency in understanding hinders the accurate prediction of its behavior and functional performance within complex systems. The first principle computational investigation enables a precise elucidation of the coupling mechanisms between electronic excitations and vibrational modes under diverse solvation and interaction environments. The results indicate that the local environment significantly influences the charge distribution and orbital energies of lycopene, altering its vibrational and electronic state properties. This provides a fundamental theoretical framework for predicting their photophysical behavior and biological functions within complex matrices.

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