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Creators/Authors contains: "Wu, Qiaozhuo"

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  1. ; ; ; (, International Journal of Molecular Sciences)
    The tetrel bond (TB) between 1,2-benzisothiazol-3-one-2-TF3-1,1-dioxide (T = C, Si) and the O atom of pyridine-1-oxide (PO) and its derivatives (PO-X, X = H, NO2, CN, F, CH3, OH, OCH3, NH2, and Li) is examined by quantum chemical means. The Si∙∙∙O TB is quite strong, with interaction energies approaching a maximum of nearly 70 kcal/mol, while the C∙∙∙O TB is an order of magnitude weaker, with interaction energies between 2.0 and 2.6 kcal/mol. An electron-withdrawing substituent on the Lewis base weakens this TB, while an electron-donating group has the opposite effect. The SiF3 group transfers roughly halfway between the N of the acid and the O of the base without the aid of cooperative effects from a third entity. 
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  2. ; ; ; (, Physical Chemistry Chemical Physics)
    When attached to a tetrazole, a TtR 3 group (Tt = C, Si; R = H, F) engages in a Tt⋯N tetrel bond (TtB) with the Lewis base NCM (M = Li, Na). MP2/aug-cc-pVTZ calculations find that the Si⋯N TtB is rather strong, more than 20 kcal mol −1 for SiH 3 , and between 46 and 53 kcal mol −1 for SiF 3 . The C⋯N TtBs are relatively weaker, less than 8 kcal mol −1 . All of these bonds are intensified when a BH 3 or BF 3 molecule forms a triel bond to a N atom of the tetrazole ring, particularly for the C⋯N TtB, up to 11 kcal mol −1 . In these triads, the SiR 3 group displaces far enough along the line toward the base that it may be thought of as half transferred. 
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  3. ; ; ; (, Physical Chemistry Chemical Physics)
    The possibility of the transfer of the TH 3 group across a tetrel bond is considered by ab initio calculations. The TB is constructed by pairing PhTH 3 (Ph = phenyl; T = Si and Ge) with bases NH 3 , NHCH 2 , and the C 3 N 2 H 4 carbene. The TH 3 moves toward the base but only by a small amount in these dimers. However, when a Be 2+ or Mg 2+ dication is placed above the phenyl ring, the tetrel bond strength is greatly magnified reaching up to nearly 100 kcal mol −1 . This dication also induces a much higher degree of transfer which can be best categorized as half-transfer for the two N-bases and a near complete transfer for the carbene. 
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