Hydrogen and Lithium Bonds—Lewis Acid Units Possessing Multi-Center Covalent Bonds |
| |
Authors: | Mohammad Aarabi,Samira Gholami,Sł awomir J. Grabowski |
| |
Affiliation: | 1.Dipartimento di Chimica Industriale “Toso Montanari”, Università degli Studi di Bologna, Viale del Risorgimento 4, I-40136 Bologna, Italy; (M.A.); (S.G.);2.Polimero eta Material Aurreratuak: Fisika, Kimika eta Teknologia, Kimika Fakultatea, Euskal Herriko Unibertsitatea UPV/EHU & Donostia International Physics Center (DIPC) PK 1072, 20080 Donostia, Euskadi, Spain;3.IKERBASQUE, Basque Foundation for Science, 48011 Bilbao, Spain |
| |
Abstract: | MP2/aug-cc-pVTZ calculations were carried out on complexes wherein the proton or the lithium cation is located between π-electron systems, or between π-electron and σ-electron units. The acetylene or its fluorine and lithium derivatives act as the Lewis base π-electron species similarly to molecular hydrogen, which acts as the electron donor via its σ-electrons. These complexes may be classified as linked by π-H∙∙∙π/σ hydrogen bonds and π-Li∙∙∙π/σ lithium bonds. The properties of these interactions are discussed, and particularly the Lewis acid units are analyzed, because multi-center π-H or π-Li covalent bonds may occur in these systems. Various theoretical approaches were applied here to analyze the above-mentioned interactions—the Quantum Theory of Atoms in Molecules (QTAIM), the Symmetry-Adapted Perturbation Theory (SAPT) and the Non-Covalent Interaction (NCI) method. |
| |
Keywords: | hydrogen bond lithium bond multi-center covalent bond QTAIM SAPT NCI method |
|
|