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  1. 2 Open Chemistry

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  1. 2 2013

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  1. 1 Kord A.

  2. 1 Matczak P.

  3. 1 Tarassoli A.

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Evaluation of the ONIOM(B3PW91:HF) hybrid method for modeling butyltin chlorides

100%
Matczak P.
Open Chemistry
|
2013
|
vol. 11
|
issue 8
1257-1263
EN
The ONIOM(B3PW91:HF) hybrid method has been evaluated for the purposes of modeling butyltin chlorides, XnSnCl4-n (X = n-butyl, sec-butyl, isobutyl, tert-butyl; n = 1, 2, 3). Three different partitioning schemes of a molecule within ONIOM(B3PW91:HF) were taken into account. For each of these partitioning schemes, conformational analyses of the XnSnCl4-n molecules were performed and then several molecular properties of the resulting rotamers were calculated. The values of molecular properties obtained by ONIOM(B3PW91:HF) were compared in a statistical manner with the reference values calculated by B3PW91. A careful choice of partitioning scheme for XnSnCl4-n allowed ONIOM(B3PW91:HF) to achieve a significant saving in computational cost, together with a relatively small decrease in the accuracy of the XnSnCl4-n molecular properties routinely obtained from conformational analysis (structural parameters, etc.). Unfortunately, the hybrid method turned out to be ineffective in reproducing the 1H, 13C and 119Sn NMR chemical shifts in XnSnCl4-n accurately. [...]
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Synthesis and spectral characterization of stannocanes of the type [O(CH2CH2S)2SnR2](R=Me1,Bun2,Ph3)

88%
Tarassoli A., Kord A.
Open Chemistry
|
2013
|
vol. 11
|
issue 7
1248-1254
EN
The stannocanes of the type [O(CH2CH2S)2SnR2](R=Me1,Bun2,Ph3) have been synthesized in an improved method by the reaction of R2SnCl2 with 2, 2′-oxydiethanethiol O(CH2CH2SH)2 in molar ratio of 1:1 at the presence of sodium ethoxide in anhydrous ethanol. The reactions are carried out under inert atmosphere. These compounds have been extensively characterized by FT-IR, UV-Vis spectrophotometry, multi-nuclear (1H, 13C, 119Sn) NMR, elemental analysis and mass spectrometry. The obtained data clearly indicates that, there is a strong interaction between oxygen atom of the ligand as a donor and Sn atom of the organotin species as a Lewis acid acceptor. Therefore, the resulted dithiostannocanes possess a transannular secondary bonding and hypervalency at the central Sn atom which leads to an increase in the coordination number of tin from four to five-coordinated tin. [...]
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