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
文献类型：期刊论文
| 作者 | Cheng, Na1; Liu, Yongjun1,2; Zhang, Changqiao1 |
| 刊名 | theoretical chemistry accounts
 |
| 出版日期 | 2015-10-31 |
| 卷号 | 134期号:12 |
| 关键词 | Halogen bonds Hydrogen bonds MP2 AIM analysis Aromatic clusters MAl3- |
| 中文摘要 | 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. |
| 英文摘要 | 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. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | hypohalous acids ; hydrogen-bonds ; topological analysis ; electron-density ; csd search ; complexes ; cl ; cn ; br ; character |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000363952900001 |
| 源URL | [http://ir.nwipb.ac.cn/handle/363003/5492]  |
| 专题 | 西北高原生物研究所_中国科学院西北高原生物研究所 |
| 作者单位 | 1.Shandong Univ, Sch Chem & Chem Engn, Jinan 250100, Peoples R China 2.Chinese Acad Sci, Northwest Inst Plateau Biol, Key Lab Tibetan Med Res, Xining 810001, Qinghai, Peoples R China |
| 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,2015,134(12). |
| 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,134(12). |
| 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 134.12(2015). |
入库方式： OAI收割
来源：西北高原生物研究所
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