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Synthesis, X-ray structure and DFT calculation of oxido-vanadium(V) complex with a tridentate Schiff base ligand

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According to compare complex with similar structures two compounds selected. first complex has been published

by Shahverdizadeh et all (CSD code GAPCUX) [1]. This compound presents the same coordination geometry and

bond distances, as well as hydrogen bonding between the methanol and the oxygen of the aminophenol group (see

Table S1 and Fig. S1). A second interesting compound can be compared to our compound (see Fig. 1), published by

Kraehmer and Rehder (CSD code CAQJEL) [2], comparison of the three structures doesn’t show differences

between them.

Fig. S1: Overlay of the structures of [VOL(OCH

3

)(OHCH

3

)] in red at 200 K and in blue at 100 K.

Table S1: comparison of vanadium tridentate complexes.

CSD code:

VOL(OCH3)(OHCH3)

GAPCUX[1] CAQJEL[2]

Space group P21/n P21/n P21/n a (Å) 10.1007(7) 9.9585(2) 7.1797(17) b (Å) 9.8800(4) 9.8949(2) 21.233(5) c (Å) 17.3786(11) 17.3612(3) 19.471(5) β (°) 100.495(2) 100.746(2) 99.801(5) V (Å3) 1705.28 1680.74 2924.96 T (K) 200 100 153 R (%) 2.8 4.63 5.71 V–Ooxo (Å) 1.588(2) 1.596(2) 1.587(3); 1.583(3) V–Ophenyl (Å) 1.867(2) 1.872(2) 1.869(3); 1.867(3) V–Oaminophenol (Å) 1.932(2) 1.937(2) 1.925(3); 1.867(3) V–Omethanol (Å) 2.277(2) 2.266(2) 2.360(3); 2.359(4) V-Omethanoate (Å) 1.759(2) 1.766(2) 1.764(3); 1.765(3) V–N (Å) 2.173(3) 2.170(3) 2.147(4); 2.158(4) O(-H)…O (Å) 2.707(2) 2.702(3) 2.804(4); 2.831(4) V-O(-H)…O (°) 129.16(8) 128.7(1) 145.3(2); 144.5(2)

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[1] G.H. Shahverdizadeh, S.W. Ng, E.R. Tiekink, B. Mirtamizdoust,

Acta Crystallogr., Sect. E: Struct.

Rep. Online

, Structure reports online, 68, m221 (2012).

Figure

Table S1: comparison of vanadium tridentate complexes.

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