Skip to main content
. Author manuscript; available in PMC: 2017 Sep 8.
Published in final edited form as: Angew Chem Int Ed Engl. 2014 Jul 14;53(36):9637–9639. doi: 10.1002/anie.201405594

Table 5.

Calculated charge on the I-atom of various aryl iodides.

substance charge on the I-atom[a]
4-iodotoluene + 0.068 graphic file with name nihms898870t1.jpg
iodobenzene + 0.068
1-iodonaphthalene + 0.070
4-iodoanisole + 0.071
4-bromo-1-iodobenzene + 0.088
methyl 4-iodobenzoate + 0.093
2-chloro-5-iodopyridine + 0.120
4-nitro-1-iodobenzene + 0.120
5-iodo-1-methyluracil + 0.162
2-iodothiophene + 0.166
[a]

Geometric mean (ref. 15) of values (units of electron charge, e) calculated by MNDO, MNDO-d, AM1 and PM3 after geometry optimization (ref. 16).