Reaction Optimization for Greener Chemistry with a Comprehensive Spreadsheet Tool

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 inter...

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Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2022-12, Vol.27 (23), p.8427
Main Authors: Day, Daniel M, Farmer, Thomas J, Granelli, Joe, Lofthouse, Janice H, Lynch, Julie, McElroy, Con R, Sherwood, James, Shimizu, Seishi, Clark, James H
Format: Article
Language:English
Subjects:
Chemical reactions
Chemical research
Conversion
Data processing
Decision making
Efficiency
Green chemistry
Green Chemistry Technology
green metrics
Hydrogen bonds
kinetics
Methods
Michael addition
Optimization
Reaction kinetics
Solvation
Solvent effect
Solvents
Spreadsheets
Variable Time Normalization Analysis
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Summary: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.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules27238427