Theoretical study on intermolecular interactions between furan and dihalogen molecules XY(X,Y=F,Cl,Br) |
| |
Authors: | Wang Zhao-Xu Zhang Jing-Chang Wu Jun-Yong Cao Wei-Liang |
| |
Institution: | Faculty of Science, Institute of Modern Catalysis, Beijing University of Chemical Technology, State Key Laboratory of Chemical Resource Engineering, Beijing 100029, People's Republic of China. |
| |
Abstract: | Equilibrium geometries, interaction energies, atomic charge, and charge transfer for the intermolecular interactions between furan and dihalogen molecules XY(X; Y=F,Cl,Br) were studied at the MP2aug-cc-pVDZ level. Three types of geometry are observed in these interactions: the pi-type geometry (I), in which the XY lies above the furan ring and almost perpendicularly to the C4-C5 bond of furan; the sigma-type geometry (II), where the X atom is pointed toward the nonbonding electron pair (n pair) of oxygen atom in furan; and the chi-type geometry (III), describing a blueshift hydrogen bond formed between the hydrogen atom of furan and dihalogen molecules XY. The calculated interaction energies show that the pi-type structures are more stable than the corresponding sigma-type and chi-type structures. To study the nature of the intermolecular interactions, an energy decomposition analysis was carried out and the results indicate that both the pi-type and sigma-type interactions are dominantly inductive energy in nature, while dispersion energy governs the chi-type interactions. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|