Pascal Vermeeren

Jul 3, 2023 | nature.com | Jordi Poater |Pascal Vermeeren |Trevor A. Hamlin |F. Matthias Bickelhaupt

arising from S. Sowlati-Hashjin et al. Nature Communications https://doi.org/10.1038/s41467-022-29504-0 (2022)Recently, Sowlati-Hashjin et al.1 concluded that the nature of the Li–C chemical bond in LiCF3 differs significantly from that in LiCPh3 (Ph = phenyl).

Jun 20, 2023 | chemistry-europe.onlinelibrary.wiley.com | Thomas Hansen |Pascal Vermeeren |F. Matthias Bickelhaupt |Trevor A. Hamlin

Abstract We have quantum chemically studied the influence of ring strain on the competition between the two mechanistically different SN2 and E2 pathways using a series of archetypal ethers as substrate in combination with a diverse set of Lewis bases (F–, Cl–, Br–, HO–, H3CO–, HS–, H3CS–), using relativistic density functional theory at ZORA-OLYP/QZ4P. The ring strain in the substrate is systematically increased on going from a model acyclic ether to a 6- to 5- to 4- to 3-membered ether ring.