Journal
MOLECULAR SYSTEMS DESIGN & ENGINEERING
Volume 7, Issue 10, Pages 1263-1276Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d2me00083k
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Funding
- Leading Initiative for Excellent Young Researchers (LEADER)
- Gunma University
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This study provides a computational guideline for activated ester-amine chemistry in postpolymerization modification reactions. The analysis explains the experimental reactivity and offers a new approach for reaction profiling in large molecular systems. The research also allows for preliminary assessment and visualization of the polymer effect during the modification process.
With the aim of providing a computational guideline for activated ester-amine chemistry, a series of activated esters commonly used in polymer synthesis have been systematically analyzed at the DLPNO-CCSD(T) level of theory by taking advantage of the recently developed density functional theory-based semiempirical method GFN2-xTB. The fast-track computational analysis based on the GFN2-xTB and DLPNO-CCSD(T) methods can explain well the experimentally observed reactivity in aminolysis postpolymerization modification reactions. Moreover, transition state search calculations can be performed with realistic model structures consisting of more than a hundred atoms, offering a new approach for reaction profiling for large molecular systems without further approximations. The realistic reaction profiling allows a preliminary assessment and visualization of the polymer effect during the postpolymerization modification at the DLPNO-CCSD(T) level of theory. This study offers a computational compass for activated ester-amine chemistry for application in postpolymerization modification reactions.
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