Theoretical analysis and evaluation of reaction routes by "three-parameter difference"

Area of Science:

• Chemical Engineering
• Green Chemistry
• Process Safety

Background:

• Selecting efficient, green, and safe synthetic routes is crucial for the chemical industry.
• The
• three-parameter difference
• (TPD) method evaluates thermodynamic feasibility, greenness, and safety but requires validation.

Purpose of the Study:

• To refine and validate the universal applicability of the TPD method.
• To assess the reliability of the TPD for evaluating chemical synthesis pathways.

Main Methods:

• Correcting the TPD calculation for enhanced universality.
• Applying the TPD to evaluate synthesis routes for dimethyl carbonate and toluene diisocyanate.

Main Results:

• The corrected TPD method proved reliable in evaluating synthesis routes.
• Identified optimal pathways for dimethyl carbonate (one-step oxidative carbonylation of methanol) and toluene diisocyanate (from dimethyl carbonate).

Conclusions:

• The validated TPD method offers a reliable theoretical basis and practical guidance for designing and evaluating new synthetic routes.
• The identified pathways for dimethyl carbonate and toluene diisocyanate synthesis show significant advantages and future potential.