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The algebra of organic synthesis : green metrics, design strategy, route selection, and optimization

Author: John Andraos
Publisher: Boca Raton : CRC Press, ©2012.
Edition/Format:   Book : EnglishView all editions and formats
Database:WorldCat
Summary:
"A how-to manual for quantitative analysis of material efficiency and synthesis strategy in chemistry, this book explains quantitative material efficiency and discusses the role of metrics analysis in actualizing the principles of green chemistry. It covers graph theory as it applies to organic synthesis, the simple mathematical analysis of organic synthesis, and how synthesis plants can be ranked in an unbiased  Read more...
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Document Type: Book
All Authors / Contributors: John Andraos
ISBN: 9781420093285 1420093282
OCLC Number: 370354883
Description: xvii, 1203 pages : illustrations ; 27 cm + 1 CD-ROM (4 3/4 in.)
Contents: Aims and Scope What Does This Book Offer? Chapter Descriptions Synthesis Plan Database How to Use Synthesis Database Compilation General Comments on Organic Chemistry and Green Chemistry Getting Our House in Order Research Trends in Organic Synthesis Research Trends in Green Chemistry Trends Green Chemistry Trends in Industry Problems with Literature Reporting of Synthesis Plans Introduction Missing Information in Plans Mistakes in Reported Yields and Amounts of Materials Used Mismatches in Reported Reaction Yields Tactics to Artificially Amplify Reaction Performance Reporting of Classical Resolutions Exaggerated Claims of Efficiency Good "Greening" Progression But Little Detail to Substantiate Claim "Readily Available Starting Materials" Biotransformations Not Revealing Reaction Yields in Usual Way Papers Describing Reactions Using Microwave Irradiation Reviewing of Scientific Papers Patents Problems and Challenges in Synthesis and Green Chemistry Philosophy and Practice of Chemistry Education Chemistry Literature Reaction Performance Improvements Synthesis Performance Metrics Reaction Mechanism Overview of Green Metrics Advantages of Using Green Metrics Material Efficiency Metrics and Visuals Strategy Efficiency Metrics and Visuals Hypsicity (Oxidation Level) Analysis Instructions on Using PENTAGON, LINEAR, and CONVERGENT Spreadsheets Mathematical Derivations and Analysis Complete Worked Out Examples Optimization Introduction Worked-Out Radial Pentagon Examples Radial Hexagon Analysis Connectivity Analysis Probability Analysis An Eight-Component Coupling References Named Organic Reaction Database Categorization of Named C-C Coupling/Addition/Cyclization Reactions Categorization of Named Condensation Reactions Categorization of Named Elimination/Fragmentation Reactions Categorization of Multicomponent Reactions Categorization of Named Non-C-C Coupling/Addition/Cyclization Reactions Categorization of Named Oxidation Reactions (with Respect to Substrate of Interest) Categorization of Named Rearrangement Reactions Categorization of Named Reduction Reactions (with Respect to Substrate of Interest) Categorization of Named Sequences Categorization of Named Substitution Reactions Summary of Trends in Named Organic Reaction Database Example Transformations Illustrating Sacrificial Reagents Single-Step Reactions Two-Step Reactions Sacrificial Reactions from Synthesis Database References Synthesis Strategies Brainstorming Exercises Direct Syntheses Indirect Syntheses Choice of Starting Materials for Synthesis Comparison of Total Synthesis versus Semisynthesis Bio-Inspired Strategies Chemoselectivity versus Classical Resolution Comparison Mismatch between Strategy and Waste Production Route Selection and Reaction Networks Scheduling What Can Go Wrong with Computer-Assisted Synthesis Software Ring Construction Strategies Ring Construction Strategies in Synthesis Database. Ring Contractions in Named Organic Reaction Database. Ring Expansions in Named Organic Reaction Database Bicyclic Formation Reactions in Named Organic Reaction Database Sacrificial Rings Use of the Furan Ring Wender [x + y + z] Ring Construction Strategies Spectacular Ring Construction Strategies Proposal for a Computer-Searchable Ring Construction Database Example Highlights from Database Which Plan to Choose for Scale-Up?. Sparse Target Bond Making Profiles Recycling Options Improvement in Waste Reduction Spectacular Examples of Synergy between Strategy and Material Efficiency Metrics Microchannel and Flow Technique Strategies Ring Construction Novelty Wrong Starting Materials Used Plan with No Target Bonds Made Old Reactions Using One of 12 Principles of Green Chemistry Telescoping Steps Extreme Convergence in Plans Use of a Hub Common Intermediate Compromise between Strategy and Material Efficiencies Inclusion of Syntheses of Catalysts and Ligands for Complete Analysis Synthesis Plans Tracing Back to Common Starting Materials for Fairest Comparisons Most Challenging Molecule to Synthesize: Colchicine Target Compound Where Fundamental Named Organic Reactions Were Discovered Contrast between Classical and Modern Chemical Routes Resolution with Lipase Summary of Overall Trends in Synthesis Database Overall Atom Economy Trends Overall Yield Trends Kernel Overall Reaction Mass Efficiency Trends Degrees of Convergence and Asymmetry Trends Target Bond Forming Profile Parameters Sacrificial Reagents and Sacrificial Reaction Trends Hypsicity Trends Compounds with Multiple Plans Appendix A Appendix B Index
Responsibility: John Andraos.
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Abstract:

"A how-to manual for quantitative analysis of material efficiency and synthesis strategy in chemistry, this book explains quantitative material efficiency and discusses the role of metrics analysis in actualizing the principles of green chemistry. It covers graph theory as it applies to organic synthesis, the simple mathematical analysis of organic synthesis, and how synthesis plants can be ranked in an unbiased way. The author illustrates the concepts with example target plans and classical targets considered milestones in synthetic chemistry from pharmaceuticals, dyestuffs, agrichemicals, insecticides, natural products, and molecules of theoretical interest"--

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