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Polyphenols are natural molecules of crucial importance in many applications,of which tannic acid (TA) is one of the most abundant and established. Mosthigh-value applications require precise control of TA interactions with thesystem of interest. However, the molecular structure of TA is still notcomprehended at the atomic level, of which all electronic and reactivityproperties depend. Here, we combine an enhanced sampling global optimizationmethod with density functional theory (DFT)-based calculations to explore theconformational space of TA assisted by unsupervised machine learningvisualization, and then investigate its lowest energy conformers. We study theexternal environment's effect on the TA structure and properties. We find thatvacuum favors compact structures by stabilizing peripheral atoms' weakinteractions, while in water, the molecule adopts more open conformations. Thefrontier molecular orbitals of the conformers with lowest harmonic vibrationalfree energy have a HOMO-LUMO energy gap of 2.21 (3.27) eV, increasing to 2.82(3.88) eV in water, at the DFT generalized gradient approximation (and hybrid)level of theory. Structural differences also change the distribution ofpotential reactive sites. We establish the fundamental importance of accuratestructural consideration in determining TA and related polyphenols interactionsin relevant technological applications.

Conformational analysis of tannic acid: environment effects in electronic and reactivity properties