Chemical Transformation Mapping for Property-Diverse Compound Libraries
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Solution Overview
Problem
Traditional chemical synthesis methods for producing chemical compounds are limited by the traditional chemical transformations used, resulting in a lack of structural and property diversity in the products.
Innovation Solution
A method involving selecting pairs of complementary functional groups, mapping possible bond arrangements, analyzing properties, and synthesizing desired products using catalytic and co-catalytic systems to form carbon-carbon, carbon-oxygen, carbon-nitrogen, or carbon-hydrogen bonds, allowing for diverse chemical transformations and property modulation.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Adaptability or versatility
If traditional chemical transformations are used to couple building blocks to a core molecule, then the synthesis process is simple and well-established, but the structural and property diversity of the products is limited
Solution Approach 1:
The patent changes the chemical parameters of the transformation reactions themselves rather than changing reactants. By developing new reaction types (e.g., decarboxylative cross-coupling, C-H functionalization) and modifying reaction conditions (catalysts, reagents, temperature), the method achieves diverse bond formations (C-C, C-O, C-N, C-H) from the same functional group pairs, thereby increasing structural diversity without proportionally increasing synthetic complexity
Solution Approach 2:
The patent makes functional groups multi-functional by enabling them to participate in multiple different transformation types. For example, carboxylic acids can undergo traditional amide coupling, decarboxylative cross-coupling to form C-C bonds, or other transformations depending on the reaction conditions and catalysts used. This universality allows a limited set of functional groups to generate diverse product structures and properties
2Adaptability or versatility
If all possible bond arrangements are mapped between complementary functional groups to create a library of products, then property diversity is maximized, but the computational and analytical complexity increases
Solution Approach 1:
The patent performs preliminary computational mapping of all possible bond arrangements and product structures before actual synthesis. By using computer algorithms to enumerate potential products and predict their properties in advance, the method identifies which products are most likely to have desired properties, thereby reducing the actual experimental work and analysis complexity while maximizing property diversity exploration
Solution Approach 2:
The patent creates computational copies or models of potential products to analyze their properties before synthesizing them. By using in silico methods to model and evaluate thousands of possible products, the approach identifies promising candidates for actual synthesis, reducing the need to physically analyze every possible product while still achieving comprehensive property diversity assessment
Applied Scientific Principles
This section explains which scientific principles are used to turn an abstract innovation direction into a practical engineering solution.
Function Achieved in This Case
Enables the creation of a library of compounds with diverse properties, including pharmaceuticals and fragrances, by varying chemical transformations rather than reactants, uncovering unorthodox reactions and increasing bond-reordering to achieve thousands of unique products with desired properties.
Implementation Method 1
synthesizing the one or more desired products
Data Source
AI summary
Disclosed herein is a method of generating a combinatorial library of products having a diverse array of properties. In particular, the method comprises: (a) selecting one or more pairs of reactants comprising complementary functional groups; (b) mapping all possible bond arrangements between the complementary functional groups of each pair to provide a library of possible products; (c) analyzing one or more properties of each possible product to select one or more products with desired properties (desired products); and (d) synthesizing the one or more desired products. Further disclosed herein is a method that involves the retrosynthetic reduction of a complex molecule into simple starting materials.