Theoretical studies of traditional and halogen-shared halogen bonds: the doped all-metal aromatic clusters MAl3 (-) (M = Si, Ge, Sn, Pb) as halogen bond acceptors

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	Theoretical studies of traditional and halogen-shared halogen bonds: the doped all-metal aromatic clusters MAl3 (-) (M = Si, Ge, Sn, Pb) as halogen bond acceptors
	Cheng, Na ; Liu, Yongjun ; Zhang, Changqiao
	2015-10-31
发表期刊	THEORETICAL CHEMISTRY ACCOUNTS
摘要	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 MAl3 (-) (M = Si, Ge, Sn, Pb) and YX (Y = HCC-, F3C-, HO-; X = Cl, Br, I). On the basis of our calculations, four halogen-bonded interaction modes, coded as MAl3 (-)-XY-1, MAl3 (-)-XY-2, MAl3 (-)-XY-3 and MAl3 (-)-XY-4, have been recognized for complexes of MAl3 (-)-XY. In particular, the configurations (configurations 2 and 3) of the HCCX- and F3CX-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-, F3C-, HO-; X = Cl, Br, I) are similar, the interaction strength of HOX-containing complex is much stronger than those of HCCX- and F3CX-containing complexes. Based on the AIM, NBO and ELF analyses, the halogen bonds in the HCCCl/Br- and F3CCl/Br-containing complexes belong to traditional halogen bonds, while those in SiAl3 (-)-BrCF3-1, GeAl3 (-)-BrCF3-1 and HCCI- and F3CI-containing complexes are halogen-shared halogen bonds. The halogen bonds in the HOX-containing complexes belong to covalent bonds or halogen-shared halogen bonds.; 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 MAl3 (-) (M = Si, Ge, Sn, Pb) and YX (Y = HCC-, F3C-, HO-; X = Cl, Br, I). On the basis of our calculations, four halogen-bonded interaction modes, coded as MAl3 (-)-XY-1, MAl3 (-)-XY-2, MAl3 (-)-XY-3 and MAl3 (-)-XY-4, have been recognized for complexes of MAl3 (-)-XY. In particular, the configurations (configurations 2 and 3) of the HCCX- and F3CX-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-, F3C-, HO-; X = Cl, Br, I) are similar, the interaction strength of HOX-containing complex is much stronger than those of HCCX- and F3CX-containing complexes. Based on the AIM, NBO and ELF analyses, the halogen bonds in the HCCCl/Br- and F3CCl/Br-containing complexes belong to traditional halogen bonds, while those in SiAl3 (-)-BrCF3-1, GeAl3 (-)-BrCF3-1 and HCCI- and F3CI-containing complexes are halogen-shared halogen bonds. The halogen bonds in the HOX-containing complexes belong to covalent bonds or halogen-shared halogen bonds.
文献类型	期刊论文
条目标识符	http://210.75.249.4/handle/363003/32562
专题	中国科学院西北高原生物研究所
推荐引用方式 GB/T 7714	Cheng, Na,Liu, Yongjun,Zhang, Changqiao. Theoretical studies of traditional and halogen-shared halogen bonds: the doped all-metal aromatic clusters MAl3 (-) (M = Si, Ge, Sn, Pb) as halogen bond acceptors[J]. THEORETICAL CHEMISTRY ACCOUNTS,2015.
APA	Cheng, Na,Liu, Yongjun,&Zhang, Changqiao.(2015).Theoretical studies of traditional and halogen-shared halogen bonds: the doped all-metal aromatic clusters MAl3 (-) (M = Si, Ge, Sn, Pb) as halogen bond acceptors.THEORETICAL CHEMISTRY ACCOUNTS.
MLA	Cheng, Na,et al."Theoretical studies of traditional and halogen-shared halogen bonds: the doped all-metal aromatic clusters MAl3 (-) (M = Si, Ge, Sn, Pb) as halogen bond acceptors".THEORETICAL CHEMISTRY ACCOUNTS (2015).