Supplementary material:

Table S1

Structural parameters of Cu(saloph) molecule according to DFT calculations.

Parametersа / Cu(saloph)b
Cs -symmetry / Cu(saloph)b
C2v -symmetry / Cu(saloph)c
Cs -symmetry / Cu(saloph)c
C2v -symmetry
Cu-N / 1.976 / 1.976 / 1.970 / 1.971
Cu-O / 1.920 / 1.919 / 1.913 / 1.912
N2-C6 / 1.410 / 1.410 / 1.407 / 1.407
N2-C12 / 1.308 / 1.308 / 1.305 / 1.305
O4-C14 / 1.288 / 1.288 / 1.286 / 1.286
C12-C16 / 1.417 / 1.417 / 1.415 / 1.415
C14-C16 / 1.442 / 1.442 / 1.440 / 1.440
C16-C18 / 1.423 / 1.423 / 1.420 / 1.420
C18-C20 / 1.371 / 1.371 / 1.368 / 1.368
C20-C24 / 1.414 / 1.414 / 1.411 / 1.411
C22-C24 / 1.373 / 1.373 / 1.371 / 1.371
C14-C22 / 1.427 / 1.427 / 1.424 / 1.424
C6-C7 / 1.416 / 1.416 / 1.414 / 1.414
C6-C8 / 1.401 / 1.401 / 1.398 / 1.398
C8-C10 / 1.387 / 1.387 / 1.384 / 1.384
C12-H26 / 1.089 / 1.089 / 1.088 / 1.088
C10-C11 / 1.395 / 1.395 / 1.393 / 1.393
N×××N / 2.631 / 2.632 / 2.627 / 2.627
N×××O / 2.833 / 2.833 / 2.828 / 2.828
O×××O / 2.712 / 2.710 / 2.692 / 2.690
ÐNCuN / 83.5 / 83.5 / 83.6 / 83.6
ÐOCuO / 89.9 / 89.8 / 89.5 / 89.4
ÐNCuO / 93.3 / 93.3 / 93.5 / 93.5
ÐCuN2C12 / 124.3 / 124.3 / 124.3 / 124.3
ÐN2C12C16 / 126.7 / 126.7 / 126.7 / 126.7
ÐC12C16C14 / 123.1 / 123.1 / 123.1 / 123.1
ÐO4C14C16 / 124.3 / 124.3 / 124.4 / 124.4
ÐCuO4C14 / 128.3 / 128.3 / 128.2 / 128.2
ÐO4C14C22 / 118.6 / 118.6 / 118.7 / 118.7
ÐC12C16C18 / 117.5 / 117.5 / 117.5 / 117.5
ÐC14C16C18 / 119.4 / 119.4 / 119.4 / 119.4
ÐC16C18C20 / 121.8 / 121.8 / 121.9 / 121.9
ÐC18C20C24 / 118.8 / 118.8 / 118.8 / 118.8
ÐC20C24C22 / 121.4 / 121.4 / 121.4 / 121.4
ÐC14C22C24 / 121.5 / 121.5 / 121.6 / 121.6
ÐCuN2C6 / 112.7 / 112.7 / 112.7 / 112.7
ÐN2C6C7 / 115.5 / 115.5 / 115.5 / 115.5
ÐC6N2C12 / 123.0 / 123.0 / 123.1 / 123.1
ÐN2C6C8 / 125.3 / 125.3 / 125.3 / 125.3
ÐC7C6C8 / 119.2 / 119.2 / 119.2 / 119.2
ÐC6C8C10 / 120.7 / 120.7 / 120.8 / 120.8
ÐC8C10C11 / 120.1 / 120.0 / 120.0 / 120.0
t(N2CuC16O4) / 177.9 / 180.0 / 178.5 / 180.0
t(N2CuO4O5) / 179.8 / 180.0 / 179.8 / 180.0
t(C12N2CuC6) / 179.1 / 180.0 / 179.4 / 180.0
t(C6N2N3Cu) / 178.3 / 180.0 / 178.8 / 180.0

а - values of bond distances, (Å), angles (°);

b - B3LYP/Stuttgart ECP(Cu),TZV (O, N, C, H) with the addition of d-polarization functions; in case of N, O with the addition of p-diffuse functions;

c - B3LYP/Stuttgart ECP (Cu), cc-pVTZ (O, N, C, H).

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