Table 2. Selected dimeric motifs present in the crystal structure of QTNiNO2 complex at 100 K: geometrical parameters and interaction energy values [E int; DFT(B3LYP)/6-311++G** level of theory].
Geometries with the X−H neutron-normalized distances were used for computations.
| Motif | E int (kJ mol−1) | Selected interactions† | d D–H (Å) | d H⋯A (Å) | d D⋯A or d π⋯π (Å) | θD–H⋯A (°) |
|---|---|---|---|---|---|---|
| S1 | −84.4 | C9(π) ⋯C9(π)#1 | 3.645 (2) | |||
| C2(π) ⋯C8(π)i | 3.562 (3) | |||||
| N1 | −127.9 | C12−H12a⋯O1aii | 0.96 | 2.76 | 3.164 (2) | 106.17 |
| C12−H12b⋯O1aii | 0.96 | 2.87 | 3.164 (2) | 98.95 | ||
| C20(π) ⋯C20(π)ii | 3.549 (2) | |||||
| C7(π) ⋯N3(π)ii | 3.530 (2) | |||||
| C8(π) ⋯C9(π)ii | 3.556 (2) | |||||
| N2 | −43.8 | C17−H17⋯O1aiii | 0.96 | 2.61 | 3.131 (2) | 114.38 |
| C2−H2⋯O2aiv | 0.96 | 2.50 | 3.126 (3) | 122.54 | ||
| C3−H3⋯O2aiv | 0.96 | 2.53 | 3.136 (2) | 120.94 | ||
| N3 | −17.2 | C15−H15⋯O1av | 0.96 | 2.65 | 3.495 (3) | 146.75 |
| H12a⋯H15v | 2.52‡ | |||||
| N4 | −19.9 | H1⋯H13avi | 2.14‡ |
†
It should be noted that the given interaction energy values describe the total interaction between the two molecules comprising the structural motif, i.e. they include not only the hydrogen-bond(-like) contacts presented, but also some other weak interactions stabilizing the system.
‡
H⋯H contact. Symmetry operations: (i) − x + 1, − y + 1, − z + 1, (ii) − x + 1, − y + 1/2, z, (iii) y + 1/4, − x + 1.25, z + 1/4, (iv) − y +1.25, x − 1/4, z − 1/4, (v) x − 1/2, y, − z + 1.5, (vi) − y + 1.25, x + 1/4, − z + 1.25.