Table 1 Hirshfeld charges(q), global softness(S), and local softness for electrophilic(s-) and nucleophilic(s+) reactions for diazobenzene
Atom | Hirshfeld charge | Global softness S | Local softness |
---|
q(N-1) | q(N) | q(N+1) | s- | s+ |
---|
C1 | 0.070 | 0.016 | -0.064 | 5.609 | 0.304 | 0.450 |
C2 | 0.207 | 0.072 | 0.032 | | 0.754 | 0.227 |
C3 | 0.070 | 0.016 | -0.064 | | 0.304 | 0.450 |
C4 | 0.103 | -0.004 | -0.046 | | 0.602 | 0.239 |
C5 | 0.213 | 0.020 | -0.078 | | 1.086 | 0.548 |
C6 | 0.103 | -0.004 | -0.046 | | 0.602 | 0.239 |
H7 | 0.127 | 0.096 | 0.062 | | 0.174 | 0.190 |
H8 | 0.127 | 0.096 | 0.062 | | 0.174 | 0.190 |
H9 | 0.123 | 0.080 | 0.057 | | 0.240 | 0.129 |
H10 | 0.140 | 0.081 | 0.042 | | 0.332 | 0.215 |
H11 | 0.123 | 0.080 | 0.057 | | 0.240 | 0.129 |
N12 | 0.310 | 0.269 | 0.098 | | 0.230 | 0.957 |
N13 | 0.283 | 0.182 | -0.111 | | 0.567 | 1.644 |