triel bonds, π-hole-π-electrons interactions in complexes of boron and aluminium trihalides and trihydrides with acetylene and ethylene

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ID: 132949
2015
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Abstract
MP2/aug-cc-pVTZ calculations were performed on complexes of aluminium and boron trihydrides and trihalides with acetylene and ethylene. These complexes are linked through triel bonds where the triel center (B or Al) is characterized by the Lewis acid properties through its π-hole region while π-electrons of C2H2 or C2H4 molecule play the role of the Lewis base. Some of these interactions possess characteristics of covalent bonds, i.e., the Al-π-electrons links as well as the interaction in the BH3-C2H2 complex. The triel-π-electrons interactions are classified sometimes as the 3c-2e bonds. In the case of boron trihydrides, these interactions are often the preliminary stages of the hydroboration reaction. The Quantum Theory of “Atoms in Molecules” as well as the Natural Bond Orbitals approach are applied here to characterize the π-hole-π-electrons interactions.
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grabowski2015moleculestriel Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors ;Sławomir J. Grabowski
Journal Journal of ethnopharmacology
Year 2015
DOI
10.3390/molecules200611297
URL
http://www.mdpi.com/1420-3049/20/6/11297
Keywords Keywords not found

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