Table 2 The natural atomic charges theoretically measured for the malononitrile derivative
From: Computational studies of 2-(4-oxo-3-phenylthiazolidin-2-ylidene)malononitrile
Atom | NAC | Atom | NAC |
|---|---|---|---|
S1 | 0.3360 | C13 | 0.2843 |
O2 | − 0.5350 | C14 | 0.1276 |
N3 | − 0.3001 | C15 | − 0.1827 |
N4 | − 0.3016 | H16 | 0.2146 |
N5 | − 0.4890 | C17 | − 0.1768 |
C6 | − 0.5793 | H18 | 0.2096 |
H7 | 0.2437 | C19 | − 0.1724 |
H8 | 0.2437 | H20 | 0.2080 |
C9 | 0.7180 | C21 | − 0.1768 |
C10 | 0.1830 | H22 | 0.2096 |
C11 | − 0.3820 | C23 | − 0.1827 |
C12 | 0.2855 | H24 | 0.2146 |