Skip to main content Skip to search
Displaying 1 - 1 of 1
In this paper, ab initio MP2 calculations have been performed to study the traditional and halogen-shared halogen bonds formed by a series of doped all-metal aromatic clusters MAl<sub>3</sub> <sup>−</sup> (M = Si, Ge, Sn, Pb) and YX (Y = HCC-, F<sub>3</sub>C-, HO-; X = Cl, Br, I). On the basis of our calculations, four halogen-bonded interaction modes, coded as MAl<sub>3</sub> <sup>−</sup>-XY-<i>1</i>, MAl<sub>3</sub> <sup>−</sup>-XY-2, MAl<sub>3</sub> <sup>−</sup>-XY-<i>3</i> and MAl<sub>3</sub> <sup>−</sup>-XY-<i>4</i>, have been recognized for complexes of MAl<sub>3</sub> <sup>−</sup>-XY. In particular, the configurations (configurations <i>2</i> and <i>3</i>) of the HCCX- and F<sub>3</sub>CX-containing complexes display different arrangements from those of HOX-containing complexes. Although the most positive electrostatic potentials on the surfaces of X atoms in monomers of YX (Y = HCC-, F<sub>3</sub>C-, HO-; X = Cl, Br, I) are similar, the interaction strength of HOX-containing complex is much stronger than those of HCCX- and F<sub>3</sub>CX-containing complexes. Based on the AIM, NBO and ELF analyses, the halogen bonds in the HCCCl/Br- and F<sub>3</sub>CCl/Br-containing complexes belong to traditional halogen bonds, while those in SiAl<sub>3</sub> <sup>−</sup>-BrCF<sub>3</sub>-<i>1</i>, GeAl<sub>3</sub> <sup>−</sup>-BrCF<sub>3</sub>-<i>1</i> and HCCI- and F<sub>3</sub>CI-containing complexes are halogen-shared halogen bonds. The halogen bonds in the HOX-containing complexes belong to covalent bonds or halogen-shared halogen bonds.