Our group is investigating the behavior of hypervalent iodine reagents (e.g. diaryliodonium salts) and their reaction mechanisms with various nucleophiles. Our previous mechanistic investigations have resulted in two publications:
Chem. Eur. J., 2010, 16, 8251-8254, and
Chem. Eur. J., 2013, 19, 10334-10342.
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 gave rise to several questions regarding the coordination number around the iodine and an alternative mechanism to the generally accepted ligand coupling which is something we wish to evaluate further.