Fast-track computational access to reaction mechanisms provides comprehensive insights into aminolysis postpolymerization modification reactions
نویسندگان
چکیده
Activated esters commonly used in polymer synthesis have been systematically characterized at the DLPNO-CCSD(T) level of theory by taking advantage recently developed semiempirical method GFN2-xTB.
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ژورنال
عنوان ژورنال: Molecular Systems Design and Engineering
سال: 2022
ISSN: ['2058-9689']
DOI: https://doi.org/10.1039/d2me00083k