title: Triel Bonds, π-Hole-π-Electrons Interactions in Complexes of Boron and Aluminium Trihalides and Trihydrides with Acetylene and Ethylene.
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.
authors.affiliation: Kimika Fakultatea, Euskal Herriko Unibertsitatea UPV/EHU and Donostia International Physics Center (DIPC), P.K. 1072, 20080 Donostia, Spain. s.grabowski@ikerbasque.org.|Ikerbasque, Basque Foundation for Science, 48011 Bilbao, Spain . s.grabowski@ikerbasque.org.
authors.forename: Sławomir J
authors.initials: SJ
authors.lastname: Grabowski
mesh_terms: D000114:Acetylene / Q000737:chemistry*; D000535:Aluminum / Q000737:chemistry*; D001895:Boron / Q000737:chemistry*; D004583:Electrons; D005030:Ethylenes / Q000737:chemistry*; D006860:Hydrogen Bonding; D058116:Lewis Acids / Q000737:chemistry; D008958:Models, Molecular; D013816:Thermodynamics
chemical_list: D005030:Ethylenes; D058116:Lewis Acids; C036216:ethylene; D000535:Aluminum; D001895:Boron; D000114:Acetylene
keywords: Natural Bond Orbitals approach; Quantum Theory of “Atoms in Molecules”; boron and aluminium Lewis acid centres; triel bond; π-hole