Table 10.
Fukui and global softness indices for nucleophilic and electrophilic attacks in AP4PT calculated from Mulliken (Lowdin) charges.
| Atom (No) | fx+(|e|) | fx−(|e|) | Sx+(eV|e|) | Sx−(eV|e|) |
|---|---|---|---|---|
| 1 N | –0.0239(−0.0340) | –0.0113(−0.0051) | –0.0045(−0.0065) | –0.0022(−0.0010) |
| 2 N | –0.0034(−0.0010) | –0.1666(−0.2265) | –0.0007(−0.0002) | –0.0317(−0.0430) |
| 3 C | 0.0011(0.0044) | –0.0009(0.0002) | 0.0002(0.0008) | –0.0002(0.0000) |
| 4 N | 0.0009(0.0070) | –0.0148(−0.0176) | 0.0002(0.0013) | –0.0028(−0.0033) |
| 5 S | –0.1005(−0.0948) | –0.1067(−0.1053) | –0.0191(−0.0180) | –0.0203(−0.0200) |
| 6 C | –0.0178(−0.0102) | 0.0055(0.0130) | –0.0034(−0.0019) | 0.00105(0.0025) |
| 7 C | –0.0879(−0.1168) | –0.0190(−0.0230) | –0.0167(−0.0222) | –0.0036(−0.0044) |
| 8 C | –0.1014(−0.1408) | –0.0069(−0.0064) | –0.0193(−0.0268) | –0.0013(−0.0012) |
| 9 C | 0.0007(0.0142) | –0.0194(−0.0237) | 0.0001(0.00270) | –0.0037(−0.0045) |
| 10 C | –0.0947(−0.1304) | –0.0013(0.0032) | –0.0180(−0.0248) | –0.0003(0.0006) |
| 11 C | –0.0990(−0.1257) | –0.0272(−0.0362) | –0.0188(−0.0239) | –0.0052(−0.0069) |
| 12 C | 0.0020(0.0051) | –0.0074(−0.0025) | 0.0004(0.0010) | –0.0014(−0.0005) |
| 13 C | –0.0106(−0.0116) | –0.0261(−0.0257) | –0.0020(−0.0022) | –0.0050(−0.0049) |
| 14 C | –0.0075(−0.0088) | –0.0221(−0.0227) | –0.0014(−0.0017) | –0.0042(−0.0043) |
| 15 C | –0.0123(−0.0155) | –0.0487(−0.0639) | –0.0023(−0.0030) | –0.0093(−0.0121) |
| 16 C | –0.0015(0.0004) | –0.0255(−0.0282) | –0.0003(0.0001) | –0.0049(−0.0054) |
| 17 C | –0.0041(−0.0018) | –0.0553(−0.0682) | –0.0008(−0.0003) | –0.0105(−0.0130) |
| 18 N | –0.0036(−0.0042) | –0.6434(−0.4673) | –0.0007(−0.0008) | –0.1223(−0.0888) |