The Essential Law of π Bond Interaction of C2H2 ··· n (HX)

Abstract

The current work is mainly focused on the geometrically stable configuration of π ··· (H-X) bond complex, the accurate calculation of the interaction energy of π ··· (H-X) bond, and the study of the essential characteristics of π ··· (H-X) bond such as the electron transfer situation and the analysis of the energy composition of π ··· (H-X) bond. In contrast, the important aspects of the essence of π ··· (H-X) bond in the complex formed by carbon-carbon triple bond (-C≡C-) and hydrogen halide are discussed at the electronic structure level. However, This paper report on the study of the maximum interaction capacity of π bond of C₂H₂ ·· (HX)n (n=1~8,X=F, Cl, Br, I) with multiple HX molecules by ab initio theoretical, the results demonstrated that C₂H₂···n(HX), with increasing halogen atomic number, indicating that π ··· (H-X) bond in C₂H₂ ··· nHX complex have saturation property, and in the n=6 reach saturation state.