Structural Tin Chemistry

Diorganotin(IV) N-acetyl-l-cysteinate complexes: Synthesis, solid state, solution phase, DFT and biological investigations

“…Calculated 2 J for NAC1 are in fairly agreement (within the maximum absolute error of the protocol confidence range [70]) with those models where a solvent molecule is coordinated to tin further confirming the occurrence of the solvent in the tin coordination sphere. In this case the effect of the PCM in the calculation of the 2 J values is negligible.…”

“…Relevant structural data for the optimized models are given in Table 7. The calculated Sn-X (X= O, S) distances are all in the ranges experimentally observed [70]; Sn-O DMSO distance resulted smaller than the sum of the Sn and O Van der Waals radii confirming the tin/solvent interaction. This is further confirmed by the fact that the presence of the solvent molecule in the tin coordination sphere, which increases the electronic density at the tin nucleus, brings to a slight increasing in the Sn-O COO distances (Table 7, e.g., see models E M0, E M1, E M′0, E M′1, E B0, E B1, E B′0, E B′1, E P0, E P1, E P′0, E P′1).…”

Synthesis, characterization, cytotoxic activity and crystal structures of tri- and di-organotin(IV) complexes constructed from the β-{[(E)-1-(2-hydroxyaryl)alkylidene]amino}propionate and β-{[(2Z)-(3-hydroxy-1-methyl-2-butenylidene)]amino}propionate skeletons

“…In addition, a strong broad band in the region 645 cm À1 has been detected for the complexes 5 and 6 and is assigned to the m(Sn-O-Sn) mode [47,48].…”

Structural characterization of triorganotin(IV) complexes with sodium fusidate and DFT calculations

“…This is imputable to the shorten Sn-O MeOH distance in M 0 1 and M 0 1 0 with respect to the M1 and M1 0 models (Table 4) which lead to an increase of the electronic density, and then an increase in the 1 J values, as confirmed by the larger values of the corresponding FC contributions while the other contributes (DSO, PSO, SD) have been remained almost unchanged (See Table S3 in Supplementary information). However, this slight worsening of the computational protocol in the PCM framework, concerning the 1 J( 119 Sn, 13 C)s, is indicative of the exchange process involving the tin and the solvent taking into account that the better performance observed for the M1 and M1 0 models is correlated to the longer Sn-O MeOH which exceed the canonical Sn-O covalent distance [62].…”