Knowledge Management System of Northwest Institute of Plateau Biology, CAS
| A theoretical study on the halogen bonding interactions of C6F5I with a series of group 10 metal monohalides | |
Cheng, Na1; Liu, Yongjun1,2 ; Zhang, Changqiao1; Liu, Chengbu1
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| 2013-09-01 | |
| 发表期刊 | JOURNAL OF MOLECULAR MODELING
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| ISSN | 1610-2940 |
| 卷号 | 19期号:9页码:3821-3829 |
| 文章类型 | Article |
| 摘要 | The halogen bonding interactions between C6F5I and a series of transition metal monohalides trans-[M(X)(2-C5NF4)-(PR3)(2)] (M = Ni, Pd, Pt; X = F, Cl, Br; R = Me, Cy) have been studied with quantum chemical calculations. Optimized geometries of the halogen bonding complexes indicate that angles C-1-I center dot center dot center dot X are basically linear (178-180A degrees) and angles I center dot center dot center dot X-M mainly range from 90 to 150A degrees. The strength of these metal-influenced halogen bonds alters with different metal centers, metal-bound halogen atoms and the substitutes on phosphine ligands. Electrostatic potential and natural bond orbital analysis show that both of the electrostatic and orbital interactions make a contribution to the formation of halogen bonds, while the electrostatic term plays a dominant role. AIM analysis suggests that, for trans-[M(F)(2-C5NF4)-(PR3)(2)] (M = Ni, Pd, Pt) monomers, the formed halogen bonding complexes are stabilized by local concentration of the charge of intermediate character, while for the metal monomers containing chlorine and bromine, a typical closed-shell interaction exist. These results prove that the structures and geometries of these halogen bonding complexes can be tuned by changing the halogen atoms and metal centers, which may provide useful information for the design and synthesis of new functional materials. |
| 关键词 | Dft Halogen Bonds Iodoperfluoroarenes Metal Halide Nbo |
| WOS标题词 | Science & Technology ; Life Sciences & Biomedicine ; Physical Sciences ; Technology |
| DOI | 10.1007/s00894-013-1910-0 |
| 关键词[WOS] | SUPRAMOLECULAR CHEMISTRY ; CHARGE-DENSITY ; HYDROGEN-BONDS ; M-X ; COMPLEXES ; CL ; BR ; COORDINATION ; ENERGIES ; BROMINE |
| 收录类别 | SCI |
| 语种 | 英语 |
| 项目资助者 | Natural Science Foundation of China(21173129 ; 91127014) |
| WOS研究方向 | Biochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science |
| WOS类目 | Biochemistry & Molecular Biology ; Biophysics ; Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications |
| WOS记录号 | WOS:000323283100036 |
| 出版者 | SPRINGER |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://210.75.249.4/handle/363003/3929 |
| 专题 | 中国科学院西北高原生物研究所 |
| 通讯作者 | Liu, Yongjun |
| 作者单位 | 1.Shandong Univ, Key Lab Theoret & Computat Chem Univ Shandong, Sch Chem & Chem Engn, Jinan 250100, Shandong, Peoples R China 2.Chinese Acad Sci, Northwest Inst Plateau Biol, Xining 810001, Qinghai, Peoples R China |
| 推荐引用方式 GB/T 7714 | Cheng, Na,Liu, Yongjun,Zhang, Changqiao,et al. A theoretical study on the halogen bonding interactions of C6F5I with a series of group 10 metal monohalides[J]. JOURNAL OF MOLECULAR MODELING,2013,19(9):3821-3829. |
| APA | Cheng, Na,Liu, Yongjun,Zhang, Changqiao,&Liu, Chengbu.(2013).A theoretical study on the halogen bonding interactions of C6F5I with a series of group 10 metal monohalides.JOURNAL OF MOLECULAR MODELING,19(9),3821-3829. |
| MLA | Cheng, Na,et al."A theoretical study on the halogen bonding interactions of C6F5I with a series of group 10 metal monohalides".JOURNAL OF MOLECULAR MODELING 19.9(2013):3821-3829. |
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