中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
A theoretical study on the halogen bonding interactions of C6F5I with a series of group 10 metal monohalides

文献类型:期刊论文

作者Cheng, Na1; Liu, Yongjun1,2; Zhang, Changqiao1; Liu, Chengbu1
刊名journal of molecular modeling
出版日期2013-09-01
卷号19期号:9页码:3821-3829
关键词DFT Halogen bonds Iodoperfluoroarenes Metal halide NBO
ISSN号1610-2940
通讯作者liu, yj (reprint author), shandong univ, key lab theoret & computat chem univ shandong, sch chem & chem engn, jinan 250100, shandong, peoples r china.
中文摘要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.
英文摘要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.
WOS标题词science & technology ; life sciences & biomedicine ; physical sciences ; technology
类目[WOS]biochemistry & molecular biology ; biophysics ; chemistry, multidisciplinary ; computer science, interdisciplinary applications
研究领域[WOS]biochemistry & molecular biology ; biophysics ; chemistry ; computer science
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
WOS记录号WOS:000323283100036
公开日期2014-05-09
源URL[http://ir.nwipb.ac.cn/handle/363003/3929]  
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, 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.

入库方式: OAI收割

来源:西北高原生物研究所

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