Research Article
Synthesis, Crystal Structure, and DFT Calculations of 1,3-Diisobutyl Thiourea
Table 5
Calculated Mullikan’s charges for B3LYP/6-311G.
| Atoms | B3LYP/6-311G |
| C1 | −0.508 | H1A | 0.168 | H1B | 0.187 | H1C | 0.177 | C2 | −0.190 | H2 | 0.218 | C3 | −0.512 | H3A | 0.166 | H3B | 0.161 | H3C | 0.181 | C4 | −0.161 | H4A | 0.164 | H4B | 0.238 | N1 | −0.660 | HI | 0.314 | C5 | 0.279 | S1 | −0.163 | N2 | −0.664 | H2(N) | 0.309 | C6 | −0.111 | H6A | 0.225 | H6B | 0.219 | C7 | −0.291 | H7 | 0.194 | C8 | −0.486 | H8A | 0.186 | H8B | 0.157 | H8C | 0.188 | C9 | −0.492 | H9A | 0.180 | H9B | 0.183 | H9C | 0.155 |
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