Supplementary material

Half-sandwich scorpionate nickel complexes with aliphatic dicarboxylic acid co-ligands

Dong-Ming Wei,a Zhen Li,b Qiao Sun,c Yun-Zhu Cao,a Yong-Heng Xing,[*],a and Dong-Xue Rena

a College of Chemistry and Chemical engineering, Liaoning Normal University, Huanghe Road 850#, Dalian, 116029, P.R. China.

b ARC Centre of Excellence for Functional Nanomaterials, Australian Institute for Bioengineering and Nanotechnology, The University of Queensland, Queensland 4072, Australia

c Centre for Computational Molecular Science, Australian Institute for Bioengineering and Nanotechnology, The University of Queensland, Qld 4072, Brisbane, Australia

Fig. S1. The IR spectroscopy of complex 1.

Fig. S2. The IR spectroscopy of complex 2.

Fig. S3. The IR spectroscopy of complex 3.

Fig. S4. The IR spectroscopy of complex 4.

Fig. S5 The 1D chain of complex 2 (all H atoms are omitted for clarity).

Fig. S6. The 2D packing structure of complex 2 (all H atoms except for the hydrogen bonds are omitted for clarity).

Fig. S7. Surface photovoltage spectrum of complex 1 (dotted lines are treated peak by Origin 7.0).

Fig. S8. The UV–Vis spectroscopy of complex 1.

Fig. S9. Surface photovoltage spectrum of complex 2 (dotted lines are treated peak by Origin 7.0).

Fig. S10. The UV–Vis spectroscopy of complex 2.

Fig. S11. Surface photovoltage spectrum of complex 3 (dotted lines are treated peak by Origin 7.0).

Fig. S12. The UV–Vis spectroscopy of complex 3.

Fig. S13. Surface photovoltage spectrum of complex 4 (dotted lines are treated peak by Origin 7.0).

Fig. S14. The UV–Vis spectroscopy of complex 4.

Table S1. Hydrogen bonds of complexes 1–3*

D–H···A / d(D–H)/ Å / d(H···A)/ Å / ∠D–H···A/ ° / d(D···A)/ Å
Proposed hydrogen bonds for complex 1
C25–H25B···O1 / 0.960(0) / 1.741(8) / 169.0(4) / 2.690(5)
C25–H25C···O4a / 0.960(0) / 1.637(7) / 165.3(3) / 2.577(9)
Proposed hydrogen bonds for complex 2
O4–H1D··· O5b / 0.797(6) / 1.790(4) / 173.0(5) / 2.583(9)
O5–H5D···O2 / 0.870(9) / 1.814(2) / 179.6(8) / 2.685(1)
Proposed hydrogen bonds for complex 3
O3–H3B··· O5c / 0.820(0) / 1.998(7) / 163.7(8) / 2.795(5)
O3–H3C··· O5d / 0.869(7) / 2.094(5 / 152.0(2) / 2.891(4)
O4–H4A··· O1c / 0.940(7) / 1.701(8) / 166.1(9) / 2.624(9)

*Symmetry transformation used to generate equivalent atoms: a = –x, 1–y, 1–z; b = 1–x, 1–y, –z; c = 1–x, 1–y, 1–z; d = x, –1+y, z.

Table S2. The atomic net charge for complexes 1-4

Atoms / 1 / 2 / 3 / 4
Ni / 1.55 / 1.58 / 1.44 / 1.59
O1 / -0.64 / -0.63 / -0.69 / -0.60
O2 / -0.66 / -0.64 / -0.69 / -0.59
O3 / -0.61 / -0.55 / -0.83 / -0.67
O4 / -0.56 / -0.56 / -0.65
O5 / -0.56
N1 / -0.44 / -0.44 / -0.43 / -0.43
N2 / -0.35 / -0.36 / -0.36 / -0.33
N3 / -0.42 / -0.41 / -0.44 / -0.43
N4 / -0.35 / -0.36 / -0.37 / -0.35
N5 / -0.40 / -0.40 / -0.45 / -0.44
N6 / -0.34 / -0.36 / -0.35 / -0.36

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[*] Author to whom correspondence should be addressed. E-mail: