Research Article
Coordination Behavior of Ni2+, Cu2+, and Zn2+ in Tetrahedral 1-Methylimidazole Complexes: A DFT/CSD Study
Table 1
Selected bond lengths of the optimized structures.
| Bond | Length (Å) | 1-MeIm | Ni-1MeIm | Cu-1MeIm | Zn-1MeIm | Experimental | Calculated |
| C1-C2 | 1.312 | 1.380 | 1.367 | 1.367 | 1.367 | C1-N4 | 1.327 | 1.396 | 1.385 | 1.386 | 1.387 | C1-H5 | 0.946 | 1.077 | 1.079 | 1.079 | 1.080 | C2-H6 | 0.957 | 1.078 | 1.080 | 1.080 | 1.080 | C2-N8 | 1.349 | 1.393 | 1.382 | 1.381 | 1.381 | C3-N4 | 1.301 | 1.333 | 1.335 | 1.335 | 1.335 | C3-H7 | 1.031 | 1.078 | 1.080 | 1.079 | 1.081 | C3-N8 | 1.348 | 1.381 | 1.347 | 1.346 | 1.367 | C9-N8 | 1.474 | 1.461 | 1.467 | 1.467 | 1.467 | C9-H10 | 0.919 | 1.095 | 1.092 | 1.092 | 1.092 | C9-H11 | 0.995 | 1.095 | 1.092 | 1.092 | 1.092 | C9-H12 | 1.219 | 1.093 | 1.091 | 1.091 | 1.091 | M-N1 | — | — | 2.018 | 2.038 | 2.085 | M-N2 | — | — | 2.036 | 2.018 | 2.085 | M-N3 | — | — | 2.032 | 2.017 | 2.085 | M-N4 | — | — | 2.027 | 2.038 | 2.085 |
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M-N represents the metal-nitrogen bond.
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