Mechanistic investigations using VBX reagents
||Mechanistic investigations using VBX reagents|
||SNIC Small Compute|
||Ester Maria Di Tommaso <firstname.lastname@example.org>|
||2020-04-21 – 2021-05-01|
Our group is investigating the properties of iodine(III) reagents and their reaction mechanisms with various nucleophiles. Our previous mechanistic investigations have resulted in several publications, including the highly cited Chem. Eur. J. 2010, 16, 8251-8254 (83 citations) and Chem. Eur. J. 2013, 19, 10334-10342 (139 citations).
The very interesting results from our latest projects (SNIC 2015/7-46 & SNIC2016/3-66) are reported in Angew. Chem. Int. Ed. 2016, 55, 8928-8932 and Chem. Eur. J. 2017, 23, 13249-13258.
We wish to continue investigating these reagents using the Gaussian16 program. Our latest results (SNIC 2018/5-15) gave rise to several questions regarding the coordination number around the iodine and an alternative mechanism to the generally accepted ligand coupling, which we want to evaluate further.