An overview of conceptual-DFT based insights into global chemical reactivity of volatile sulfur compounds (VSCs)

Abstract

Volatile sulfur compounds (VSCs) are highly volatile and most frequently associated with oral malodor. The odor quality is associated with the size and shape of the molecule along with stability, hydrogen bonding, extended d-shell electronic behavior, and complicity of d-shell bonding. Chemical reactivity descriptors of VSCs, such as chemical hardness (η), softness (σ), chemical potential (μ), electrophilic index (ω), and electronegativity (χ) are computed at B3LYP/Aug-cc-PVTZ level of theory from the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) in the light of Koopmans’ approximation. Furthermore, the global reactivity parameters are evaluated from the vertical ionization potential (IP) and electron affinity (EA) to support the results of Koopmans’ theorem. These reactivity parameters offer a quantitative measure of the electronic structure and chemical properties of VSCs, offering insights into their stability, reactivity, and interaction with other molecules. A Python-based application is provided for the rapid calculation of these parameters (GitHub: Link).