This theoretical study investigates the adsorption of eco-friendly tannins on cellulose surfaces as a means to develop sustainable wood adhesives with reduced formaldehyde emissions. Conceptual density functional theory calculations reveal the global and local chemical reactivity parameters governing the interaction between tannins and wood substrates. Monte Carlo simulations explore the configuration space of substrate adsorbate, while molecular dynamics simulations elucidate the binding strength and stability of tannins. The results demonstrate that tannins adsorb parallel to the cellulose surface, driven by donor-acceptor interactions. The adsorption energy calculations reveal spontaneous adsorption, with prodelphinidin exhibiting the strongest adsorption energy. This research provides valuable insights into the adsorption behavior of tannins and contributes to the development of eco-friendly wood adhesives that mitigate formaldehyde emissions.

Using a regioselectivity descriptor known as Fukui indices, this theoretical study examines the reactivity of cycloaddition processes of benzamide (PhCONH2) and chlorocarbonylsulfenyl chloride (ClCOSCl) at the level of base 6-311 G (d. p) by use of the DFT approach. Therefore, the attack of the sulfur atom on nitrogen and carbon on oxygen is kinetically more preferred than the assault of the sulfur atom on oxygen and carbon on nitrogen, as we have observed from our study. The electrophilic Δω difference between chlorocarbonylsulfenyl chloride and benzamide is 1.3726 eV. This indicates that the reaction under investigation has a polar nature (Δω > 1). on oxygen and carbon on nitrogen, as we have observed from our study. We have also studied the stereoselectivity and feasibility of these reactions from a thermodynamic and orbital point of view. The transition states of this reaction have been determined.