Table 7.
To identify the quantitative reactive areas by Fukui function (ƒr), local softness (sƒ) and Dual descriptor for 24CPA.
| Atom | Mulliken atomic charges |
Fukui functions |
local softness |
Df | ||||||
|---|---|---|---|---|---|---|---|---|---|---|
| N (0,1) | N +1 (-1, 2) | N-1 (1,2) | fr + | fr - | fr 0 | sr+ ƒr+ | sr-ƒr- | sr0 ƒr0 | ||
| O1 | -0.1707 | -0.2098 | -0.1485 | -0.0391 | -0.0222 | -0.0306 | -0.0082 | -0.0046 | -0.0064 | -0.0169 |
| O2 | -0.2886 | -0.2858 | -0.2466 | 0.0028 | -0.0420 | -0.0196 | 0.0006 | -0.0088 | -0.0041 | 0.0447 |
| N3 | -0.1600 | -0.2269 | 0.0128 | -0.0670 | -0.1728 | -0.1199 | -0.0140 | -0.0361 | -0.0251 | 0.1058 |
| N4 | -0.1812 | -0.2761 | -0.0265 | -0.0949 | -0.1547 | -0.1248 | -0.0198 | -0.0323 | -0.0261 | 0.0598 |
| C5 | -0.3094 | -0.3022 | -0.3323 | 0.0073 | 0.0229 | 0.0151 | 0.0015 | 0.0048 | 0.0032 | -0.0156 |
| C6 | -0.4285 | 1.0802 | -0.4854 | 1.5087 | 0.0569 | 0.7828 | 0.3155 | 0.0119 | 0.1637 | 1.4518 |
| C7 | 0.2198 | 0.3435 | 0.2545 | 0.1237 | -0.0347 | 0.0445 | 0.0259 | -0.0072 | 0.0093 | 0.1584 |
| C8 | -0.3007 | -0.4126 | -0.2532 | -0.1118 | -0.0475 | -0.0797 | -0.0234 | -0.0099 | -0.0167 | -0.0643 |
| C9 | 0.1518 | 0.0958 | 0.2014 | -0.0561 | -0.0495 | -0.0528 | -0.0117 | -0.0104 | -0.0110 | -0.0065 |
| C10 | -0.7234 | -0.9336 | -0.7044 | -0.2102 | -0.0191 | -0.1146 | -0.0439 | -0.0040 | -0.0240 | -0.1911 |
| C11 | 1.8125 | 1.8761 | 1.8650 | 0.0636 | -0.0525 | 0.0056 | 0.0133 | -0.0110 | 0.0012 | 0.1161 |
| C12 | 0.1506 | -0.0168 | 0.1605 | -0.1675 | -0.0098 | -0.0886 | -0.0350 | -0.0021 | -0.0185 | -0.1576 |
| C13 | -1.5120 | -1.4418 | -1.4748 | 0.0702 | -0.0372 | 0.0165 | 0.0147 | -0.0078 | 0.0035 | 0.1074 |
| H14 | 0.2983 | 0.3700 | 0.3401 | 0.0717 | -0.0418 | 0.0150 | 0.0150 | -0.0087 | 0.0031 | 0.1135 |
| H15 | 0.2079 | -0.3505 | 0.2674 | -0.5584 | -0.0595 | -0.3089 | -0.1168 | -0.0124 | -0.0646 | -0.4989 |
| H16 | 0.2044 | 0.0428 | 0.2632 | -0.1616 | -0.0588 | -0.1102 | -0.0338 | -0.0123 | -0.0230 | -0.1028 |
| H17 | 0.1700 | 0.1290 | 0.2311 | -0.0410 | -0.0611 | -0.0511 | -0.0086 | -0.0128 | -0.0107 | 0.0201 |
| H18 | 0.1432 | 0.0491 | 0.2127 | -0.0941 | -0.0695 | -0.0818 | -0.0197 | -0.0145 | -0.0171 | -0.0246 |
| H19 | 0.2051 | 0.1052 | 0.2664 | -0.0999 | -0.0614 | -0.0806 | -0.0209 | -0.0128 | -0.0169 | -0.0385 |
| H20 | 0.2011 | 0.1584 | 0.2621 | -0.0427 | -0.0610 | -0.0519 | -0.0089 | -0.0128 | -0.0108 | 0.0183 |
| H21 | 0.3098 | -0.7940 | 0.3345 | -1.1037 | -0.0248 | -0.5642 | -0.2308 | -0.0052 | -0.1180 | -1.0790 |