Ontology highlight
ABSTRACT:
SUBMITTER: Hamlin TA
PROVIDER: S-EPMC6617756 | biostudies-literature | 2019 Jun
REPOSITORIES: biostudies-literature
Angewandte Chemie (International ed. in English) 20190524 26
We have quantum chemically analyzed the catalytic effect of dihalogen molecules (X<sub>2</sub> =F<sub>2</sub> , Cl<sub>2</sub> , Br<sub>2</sub> , and I<sub>2</sub> ) on the aza-Michael addition of pyrrolidine and methyl acrylate using relativistic density functional theory and coupled-cluster theory. Our state-of-the-art computations reveal that activation barriers systematically decrease as one goes to heavier dihalogens, from 9.4 kcal mol<sup>-1</sup> for F<sub>2</sub> to 5.7 kcal mol<sup>-1</ ...[more]