Utilizing molecular geometry, pKa, NMR, and IR data to assess the accuracy of quantum mechanics-derived thermodynamic parameters in evaluating antioxidant activity

Abstract

In the current scientific milieu, a plethora of studies explores the intricacies of unravelling the antioxidant capacities inherent in novel compounds, employing the sophisticated tool of quantum chemistry. However, despite the strides made in this field, it is widely acknowledged that quantum chemical computations are not immune to imperfections, particularly when applied to a diverse array of chemical systems. The challenges extend to the critical task of discerning the reliability of suspected thermodynamic data, a pivotal aspect in the assessment of antioxidant candidates.This report endeavours to address the pressing question of how to establish the trustworthiness of thermodynamic data derived from quantum mechanical computations. Rather than solely relying on quantum mechanical approaches, our proposed methodology advocates for an inclusive strategy that incorporates additional experimental parameters to bolster the overall credibility assessment. With a specific focus on nicotine and Trolox, we aim to transcend the limitations of singular computational methods. By juxtaposing quantum-derived data with supplementary experimental evidence, we aspire to forge a comprehensive framework capable of robustly evaluating antioxidant candidates.