Reaction Optimization for Greener Chemistry with a Comprehensive Spreadsheet Tool

Research output: Contribution to journalArticlepeer-review


Green chemistry places an emphasis on safer chemicals, waste reduction, and efficiency. Processes should be optimized with green chemistry at the forefront of decision making, embedded into research at the earliest stage. To assist in this endeavor, we present a spreadsheet that can be used to interpret reaction kinetics via Variable Time Normalization Analysis (VTNA), understand solvent effects with linear solvation energy relationships (LSER), and calculate solvent greenness. With this information, new reaction conditions can be explored in silico, calculating product conversions and green chemistry metrics prior to experiments. The application of this tool was validated with literature case studies. Reaction performance was predicted and then confirmed experimentally for examples of aza-Michael addition, Michael addition, and an amidation. The combined analytical package presented herein permits a thorough examination of chemical reactions, so that the variables that control reaction chemistry can be understood, optimized, and made greener for research and education purposes.
Original languageEnglish
Article number8427
Number of pages12
Issue number23
Publication statusPublished - 2 Dec 2022

Bibliographical note

© 2022 by the authors


  • green chemistry
  • Green metrics
  • kinetics
  • Michael addition
  • solvents
  • Variable Time Normalization Analysis

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