Nuclear quantum effects (NQEs) are essential for accurately modeling systems involving light atoms, particularly hydrogen bonding and proton transfer processes. This study investigates the influence of NQEs on the structural, dynamical, and spectroscopic properties of 2-(2-furyl)-3-hydroxychromone (FHC), a fluorescent molecule undergoing Excited-State Intramolecular Proton Transfer (ESIPT) solvated in methanol. Using both classical Molecular Dynamics (MD) and Path Integral Molecular Dynamics (PIMD), we demonstrate that nuclear quantum delocalization significantly alters the behavior of FHC in condensed phases. Our PIMD results reveal broader atomic distributions, a 22% reduction in diffusion coefficients, and improved agreement with experimental infrared spectra due to the inclusion of zero-point energy and anharmonic vibrational effects. These findings underscore the critical role of quantum fluctuations in modulating the solvent microenvironment and provide a foundational understanding of solvent-dependent ESIPT kinetics. The study emphasizes the necessity of PIMD for systems where proton dynamics and hydrogen bonding are central, offering insights beyond classical MD and QM/MM approaches with inherent limitations like energy discontinuities at boundaries.
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