AI assisted cyclic carbonate monomer synthesis
AssigneeInternational Business Machines Corporation
InventorsNathaniel H. Park, Victoria A Piunova, Dmitry Zubarev, Tim Erdmann, Pedro Arrechea, James L. Hedrick
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Abstract
A method for synthesizing cyclic carbonate monomers using carbon dioxide (CO2) is provided. The method also includes combining reagents to synthesize the cyclic carbonate monomer, the reagents including a substrate that is a 1,X-diol, where X is between 2 and 5, a base that is a tertiary amine, a promoter that is a multidentate, bis-tertiary amine base where nitrogens are separated by 2 to 4 carbon atoms, a solvent, and CO2.
Claims15
A method for synthesizing a cyclic carbonate monomer using carbon dioxide (CO2), the method comprising:
- combining reagents to synthesize the cyclic carbonate monomer, the reagents including
- a substrate that is a 1,X-diol, where X is between 2 and 5,
- a first base that is a tertiary amine,
- a promoter that is a second base that is a multidentate, bis-tertiary amine where nitrogens are separated by 2 to 4 carbon atoms, the second base being different than the first base,
- a solvent,
- at least one of TsCl and MsCl, and CO2,
- wherein the substrate includes a reactive functional group, and the method further comprises reacting the substrate with the first base to promote generation of a functionalized diol monomer that is selected from the group consisting of
A computer implemented method for training an AI agent for cyclic carbonate monomer synthesis from carbon dioxide, comprising:
- pretraining a synthesis model with an AI agent based on historical monomer synthesis data;
- selecting, based on the synthesis model, reagents to synthesize a cyclic carbonate monomer, the reagents including
- a substrate that is a 1,X-diol, where X is between 2 and 5,
- a first base that is a tertiary amine,
- a promoter that is a second base that is a multidentate, bis-tertiary amine where nitrogens are separated by 2 to 4 carbon atoms, the second base being different than the first base,
- a solvent,
- at least one of TsCl and MsCl, and
- CO2;
- identifying, based on the synthesis model, an experimental synthesis protocol;
- selecting, based on the synthesis model, process operations for the cyclic carbonate monomer synthesis;
- executing the experimental synthesis protocol to generate the cyclic carbonate monomer;
- and
- collecting characterization data of results of the cyclic carbonate monomer synthesis for retraining of the synthesis model,
- wherein the substrate includes a reactive functional group, and the method further comprises reacting the substrate with the first base to promote generation of a functionalized diol monomer that selected from the group consisting of
Dependencies are inferred from the claim text.