Hydrogen and Lithium Bonds-Lewis Acid Units Possessing Multi-Center Covalent Bonds

被引：9

作者：

Aarabi, Mohammad ^{[1
]}

Gholami, Samira ^{[1
]}

Grabowski, Slawomir J. ^{[2
,3
,4
]}

机构：

[1] Univ Bologna, Dipartimento Chim Ind Toso Montanari, Viale Risorgimento 4, I-40136 Bologna, Italy

[2] Euskal Herriko Unibertsitatea UPV EHU, Kim Fak, Polimero & Mat Aurreratuak Fis Kim & Teknol, PK 1072, Donostia San Sebastian 20080, Euskadi, Spain

[3] Donostia Int Phys Ctr DIPC, PK 1072, Donostia San Sebastian 20080, Euskadi, Spain

[4] Ikerbasque, Basque Fdn Sci, Bilbao 48011, Spain

来源：

MOLECULES | 2021年 / 26卷 / 22期

关键词：

hydrogen bond; lithium bond; multi-center covalent bond; QTAIM; SAPT; NCI method; INFRARED ABSORPTION; BASIS-SETS; ACETYLENE; COMPLEXES; ETHYLENE; SYMMETRY; ANION;

D O I：

10.3390/molecules26226939

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

MP2/aug-cc-pVTZ calculations were carried out on complexes wherein the proton or the lithium cation is located between pi-electron systems, or between pi-electron and sigma-electron units. The acetylene or its fluorine and lithium derivatives act as the Lewis base pi-electron species similarly to molecular hydrogen, which acts as the electron donor via its sigma-electrons. These complexes may be classified as linked by pi-H & BULL;& BULL;& BULL;pi/sigma hydrogen bonds and pi-Li & BULL;& BULL;& BULL;pi/sigma lithium bonds. The properties of these interactions are discussed, and particularly the Lewis acid units are analyzed, because multi-center pi-H or pi-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.

引用

页数：18

共 56 条

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