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. 2024 Nov 29;20:3134–3143. doi: 10.3762/bjoc.20.259

Table 3.

Key indices computed to compare reactivity. Partial charges (q) and condensed Fukui functions are evaluated at the reacting carbon or chlorine atom and are in units of elementary charge (e).a

graphic file with name Beilstein_J_Org_Chem-20-3134-i003.jpg
compound q(Hirshfled)
(e)		 q(NPA)
(e)		 q(CHELPG)
(e)		 f 0 (e)b ω (eV)c N (eV)d
1 −0.090 −0.069 −0.255 0.235 0.82 1.70
SF5Cl −0.055 −0.160 0.030 0.534 2.48 −0.74
CF3SF4Cl −0.061 −0.150 0.056 0.527 2.52 −0.66
INT1 −0.019 0.092 −0.125 0.307 2.70 2.95
INT2 −0.053 0.073 −0.196 0.347 1.78 3.58
INT3 −0.060 0.065 −0.214 0.345 1.66 3.77
INT4 −0.019 0.092 −0.144 0.301 2.74 2.97
INT5 −0.053 0.073 −0.193 0.346 1.78 3.59
INT6 −0.060 0.064 −0.214 0.345 1.65 3.77

aCalculations performed at the PCM(Et2O)-ωB97X-D/def2-TZVP level of theory. bRadical Fukui function. cElectrophilicity index. dNucleophilicity index.