Diffusion-influenced reactions of particles with several active sites

Area of Science:

• Chemical Kinetics
• Physical Chemistry
• Computational Chemistry

Background:

• Understanding sterically specific liquid-phase reactions is crucial in chemistry.
• Reactions involving reactants with multiple active sites present unique challenges in rate prediction.
• Existing models may not fully capture the complexities of multi-site interactions.

Purpose of the Study:

• To develop a theoretical framework for analyzing sterically specific liquid-phase reactions with multi-site reactants.
• To derive accurate formulas for partial rate constants of individual active sites.
• To investigate the mutual influence of active sites on overall reaction rates.

Main Methods:

• Application of kinematic approximation to derive rate equations.
• Formulation of reaction rates using kinetic rate constants and Green function convolutions.
• Analysis of arbitrary reactant and active site geometries.

Main Results:

• Compact formulas for partial rate constants of individual active sites were derived.
• Reaction rates are expressed via kinetic rate constants and Green function convolutions over reaction zones.
• The derived formulas are applicable to any geometry of reactants and active sites.
• The mutual influence of active sites was studied and a simple estimation method was proposed.

Conclusions:

• The developed formulas provide a robust method for calculating reaction rates in complex liquid-phase systems.
• This work offers a valuable tool for predicting reaction kinetics involving multi-site molecules.
• The findings contribute to a deeper understanding of steric effects in chemical reactions.