Table 9.
Fukui and global softness indices for nucleophilic and electrophilic attacks in D4PT calculated from Mulliken (Lowdin) charges.
| Atom (No) | fx+(|e|) | fx−(|e|) | Sx+(eV|e|) | Sx−(eV|e|) |
|---|---|---|---|---|
| 1 N | –0.0460(−0.0547) | –0.0527(−0.0617) | –0.0017(−0.0021) | –0.0020(−0.0023) |
| 2 N | 0.0059(0.0104) | –0.0063(−0.0101) | 0.0002(0.0004) | –0.0002(−0.0004) |
| 3 C | –0.1280(−0.1782) | 0.0106(0.0241) | –0.0049(−0.0068) | 0.0004(0.0009) |
| 4 N | 0.0241(0.0366) | –0.0263(−0.0361) | 0.0009(0.0014) | –0.0010(−0.0014) |
| 5 S | –0.2715(−0.2551) | –0.5881(−0.6199) | –0.0103(−0.0097) | –0.0223(−0.0236) |
| 6 C | –0.0031(−0.0016) | 0.0143(0.0227) | –0.0001(−0.0001) | 0.0005(0.0009) |
| 7 C | –0.0158(−0.0174) | –0.0167(−0.0201) | –0.0006(−0.0007) | –0.0006(−0.0008) |
| 8 C | –0.0097(−0.0110) | –0.0057(−0.0049) | –0.0004(−0.0004) | –0.0002(−0.0002) |
| 9 C | –0.0213(−0.0275) | –0.0245(−0.0317) | –0.0008(−0.0010) | –0.0009(−0.0012) |
| 10 C | –0.0070(−0.0059) | –0.0048(−0.0030) | –0.0003(−0.0002) | –0.0002(−0.0001) |
| 11 C | –0.0069(−0.0075) | –0.0151(−0.0183) | –0.0003(−0.0003) | –0.0006(−0.0007) |
| 12 C | –0.0653(−0.0862) | 0.0082(0.0217) | –0.0025(−0.0033) | 0.0003(0.0008) |
| 13 C | –0.0207(−0.0232) | –0.0251(−0.0298) | –0.0008(−0.0009) | –0.0010(−0.0011) |
| 14 C | –0.0256(−0.0293) | –0.0052(−0.0026) | –0.0010(−0.0011) | –0.0002(−0.0001) |
| 15 C | –0.0359(−0.0483) | –0.0268(−0.0342) | –0.0014(−0.0018) | –0.0010(−0.0013) |
| 16 C | –0.0263(−0.0291) | –0.0047(0.0006) | –0.0010(−0.0011) | –0.0002(0.0000) |
| 17 C | –0.0251(−0.0269) | –0.0456(−0.0579) | –0.0010(−0.0010) | –0.0017(−0.0022) |