Towards a Rational, Quantum-Chemistry-Based Selection and Screening of Green Solvents for Liquid-Liquid Phase Transfer Catalysis

Abstract Coupling of reaction and extraction, along with the ability to significantly increase reaction yields at milder conditions, makes liquid-liquid phase transfer catalysis an attractive intensified solution for many industrially important processes. Although there has been some work in terms of mechanistic modeling, solvent selection for such processes has remained a largely untouched topic by academia and industry. This work provides a path towards a systematic solvent screening or design framework by providing a quantum-chemistry-based evaluation method to find suitable green solvents for toluene in the process of hydrogen sulfide valorization from natural gas. From a pool of eight candidate alternatives, three are chosen to be suitable substitutes for toluene based on technical, economic, and environmental measures.