Calculated Fukui functions f+k, f−k and Δf for SBC.
Atoms | SBC | ||
---|---|---|---|
f + | f − | Δf | |
C1 | 0.002 | 0.012 | −0.010 |
O2 | 0.004 | 0.018 | −0.014 |
C3 | 0.007 | 0.007 | 0.000 |
C4 | 0.011 | 0.009 | 0.002 |
C5 | 0.007 | 0.020 | −0.013 |
C6 | 0.003 | 0.023 | −0.010 |
O7 | 0.016 | 0.018 | −0.002 |
O8 | 0.016 | 0.112 | −0.096 |
C9 | 0.004 | 0.010 | −0.006 |
O10 | 0.028 | 0.094 | −0.066 |
N11 | 0.106 | 0.026 | 0.080 |
O12 | 0.012 | 0.025 | −0.013 |
C13 | 0.111 | 0.026 | 0.085 |
C14 | 0.037 | 0.040 | −0.003 |
C15 | 0.049 | 0.030 | 0.019 |
C16 | 0.047 | 0.044 | 0.003 |
C17 | 0.063 | 0.025 | 0.019 |
C18 | 0.042 | 0.034 | 0.008 |
C19 | 0.073 | 0.045 | 0.028 |
O20 | 0.063 | 0.068 | −0.005 |