Table 4.
Geometrical parameters of π⋅⋅⋅π stacking interactions for H2L4 and C–H⋅⋅⋅π contacts for the complex 4 (Å, °).
|
H2L4 | |||||
|---|---|---|---|---|---|
| Rings I–Ja,b,l | Cg(I)⋅⋅⋅Cg(J)c | γ d | Cg(I)-perpe | Cg(J)-perpf | |
| Cg(1)⋅⋅⋅Cg(2)i | 3.885(2) | 23.6 | 3.5599(14) | 3.5966(16) | |
| Cg(1)⋅⋅⋅Cg(2)ii | 4.096(2) | 30.8 | −3.5198(14) | −3.9255(16) | |
| Cg(2)⋅⋅⋅Cg(1)i | 3.885(2) | 22.2 | 3.5966(16) | 3.5600(14) | |
| Cg(2)⋅⋅⋅Cg(1)iii | 4.096(2) | 16.6 | −3.9255(16) | −3.5198(14) | |
| Cg(3)⋅⋅⋅Cg(2)iv | 5.930(2) | 72.3 | 1.8025(16) | 3.5276(14) | |
| Cg(3)⋅⋅⋅Cg(3)v | 3.8087(18) | 24.9 | −3.4559(13) | −3.4558(13) | |
| Complex 4 | |||||
| C–H⋅⋅⋅Cg(J)g | H⋅⋅⋅Cg | H-perph | < C–H⋅⋅⋅Cgi | γ j | C⋅⋅⋅Cgk |
| C19 –H19⋅⋅⋅Cg(2)vi | 2.84 | −2.83 | 147 | 5.33 | 3.649(7) |
| C29–H29B⋅⋅⋅Cg(5)vii | 2.62 | −2.58 | 143 | 10.64 | 3.442(10) |
H2L4: Cg(1), Cg(2) and Cg(3) are the centroid of the rings, (N1–C12–C13–C14–C15–C16), (C2–C7), and (C18–C23), respectively. Complex 4: Cg(2) and Cg(5) are the centroid of the rings, (Pd1–N1–C6–C7–N2) and (C18–C23), respectively.
Ring number I and J (ring number mentioned over).
Centroid margin among ring I and ring J.
Angle among the centroid vector Cg(I)⋅⋅⋅Cg(J) and the normal to plane J.
Vertical margin of Cg(I) on ring J (Å).
Vertical margin of Cg(J) on ring I (Å).
Center of gravitation of ring J (ring number mentioned over).
Vertical margin of H to the ring plane J.
Angle among C–H and centroid Cg.
Angle among Cg-H vector and ring J normal.
Margin among C-atom and the proximate carbon atom in the benzene ring.
Symmetry: i = 1-x, 1-y, 1-z; ii = x, 1/2-y, −1/2+ z; iii = x, 1/2-y, 1/2 + z; iv = -x, 1-y, 1-z; v = -x, 1-y, -z; vi = 1/2-x, 3/2-y, 1-z; vii = x, 1-y, 1/2 + z.