Table 1.

Calculated ¹⁹F NMR chemical shifts relative to CFCl₃ (in ppm) of [XF_n]⁻ (X=Cl, Br, I; n=2, 4, 6) in comparison with experimental values.

Molecule	δ exp	δ BHLYP [a]	δ LH12ct‐sifPW92 [a]
[ClF2]−	−125[b]	−202	−174
[ClF4]−	677	68	61
[ClF6]−	–	278	249
[BrF2]−	−2103a	−296	−273
[BrF4]−	−378	−42	−45
[BrF6]−	948	129	112
[IF2]−	−286, −2823a, 17	−360	−348
[IF4]−	−1063a, 18	−111	−117
[IF6]−	1319	30	14

[a] DFT(COSMO,CH₃CN)‐GIAO/pcSseg‐4/ANO‐RCC‐unc//BP86‐D3(BJ)(COSMO,CH₃CN))/def2‐TZVPPD data. [b] This work.