Table 5: The results of MEP analysis () and charge transfer ( in au) calculated from ChelpG charges.

Complex 1 Complex 2 Complex 3 N(CH3)2 97 205, 194 103 295 107 309 NHCH3 96 199, 187 101 282 106 293 NH2 94 193, 189 99 283 103 294 CH3 87 189, 195 96 294 97 291 C2H5 88 190, 200 97 292 98 296 OCH3 89 181, 204 98 288 99 295 OH 86 192, 188 92 293 96 295 H 84 194, 195 94 300 94 300 OF 79 182, 182 88 278 89 280 CN 73 175, 185 83 277 82 279 NO2 72 178, 182 81 278 80 270 F 79 186, 181 88 280 89 279 Br 80 213, 163 89 325 90 328 Cl 80 189, 176 89 275 90 285

The bold and italicized values correspond to the charge transfer from N1 and N2 atoms to HF unit, respectively.