Computational Study on the Route of Cooperative Organocatalysis Utilizing Thiourea and Halogen Bond Donor Mixture DOI Creative Commons
Alexander S. Novikov, Dmitrii S. Bolotin

Published: Aug. 1, 2023

A computational analysis of possible routes cooperative catalysis involving hydrogen bond donating thiourea and halogen organocatalysts has been carried out at the M06-2X/SDD level theory using solvation model based on density (SMD). For systems 2-iodoimidazolium or iodonium salt derivatives, previously suggested route including sequential electrophilic activation a reaction electrophile via XB-activated HB donor was ruled out.

Language: Английский

Computational Study on the Route of Cooperative Organocatalysis Utilizing Thiourea and Halogen Bond Donor Mixture DOI Creative Commons
Alexander S. Novikov, Dmitrii S. Bolotin

Published: Aug. 1, 2023

A computational analysis of possible routes cooperative catalysis involving hydrogen bond donating thiourea and halogen organocatalysts has been carried out at the M06-2X/SDD level theory using solvation model based on density (SMD). For systems 2-iodoimidazolium or iodonium salt derivatives, previously suggested route including sequential electrophilic activation a reaction electrophile via XB-activated HB donor was ruled out.

Language: Английский

Citations

1