Standard Article

Parameterization and Tracking of Optimization of Synthesis Strategy Using Computer Spreadsheet Algorithms

Part 7. Green Synthesis

  1. John Andraos

Published Online: 15 APR 2012

DOI: 10.1002/9783527628698.hgc084

Handbook of Green Chemistry

Handbook of Green Chemistry

How to Cite

Andraos, J. 2012. Parameterization and Tracking of Optimization of Synthesis Strategy Using Computer Spreadsheet Algorithms. Handbook of Green Chemistry. 7:13:381–409.

Author Information

  1. CareerChem, Toronto, Canada

Publication History

  1. Published Online: 15 APR 2012

Abstract

This chapter presents a methodology for parameterizing synthesis strategy using green metrics for the purpose of understanding synthesis design. With respect to material efficiency, synthesis plans are evaluated with respect to atom economy (AE), kernel reaction mass efficiency (RME), molecular weight building up parameter, degree of convergence, and degree of asymmetry using the synthesis tree algorithm. These parameters are easily calculated using simple template computer spreadsheet programs which are applicable to linear and convergent plans. With respect to synthesis efficiency, new concepts are introduced, namely hypsicity (oxidation level) index, target structure mapping, molecular weight fraction of sacrificial reagents used, and target bond-forming reaction profiles. All of these ideas are illustrated using lysergic acid as a model synthesis target.

Keywords:

  • synthesis strategy optimization;
  • parameterization;
  • optimization;
  • computer spreadsheet algorithms;
  • lysergic acid;
  • green chemistry