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Cation-anion radical interactions between halopyridinium cations and metal dithiolene complexes [M(C2S2)(2)CN](-center dot): A theoretical study of halogen bonds in conducting or magnetic molecular materials

文献类型：期刊论文

作者Zhao, Chengxi2,3; Lu, Yunxiang2,3; Wang, Guimin1; Zhu, Weiliang1
刊名INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
出版日期2016-12
卷号116期号:24页码:1872-1881
关键词anion radicals cation-anion interactions halogen bonds M06
ISSN号0020-7608
DOI10.1002/qua.25293
文献子类Article
英文摘要Metal dithiolene complexes have been extensively used for the elaboration of conducting or magnetic materials, whose molecular arrangements can be sensitively influenced by strong and directional noncovalent interactions. In this work, halogen bonds between N-methyl-3-halopyridinium cations and cyano-substituted anion radicals, [M(C2S2)(2)CN](-center dot) (M=Ni, Pd, and Pt), were systematically investigated at the M06 level of theory. The CN...X interactions in these systems are predicted to be considerably strong and play a vital role in the controlling of the crystal structures of molecular conductors and magnets. The electrostatics contributes mainly to the attraction of these halogen bonds, while the orbital interaction is also important. Particularly, the formation of these interactions has little effect on the distribution of SOMOs, which is strongly delocalized on the two dithiolene moieties. These results will assist in the design of functional materials that exhibit exotic conducting or magnetic properties.
WOS关键词TRANSITION-STATE METHOD ; DENSITY FUNCTIONALS ; CHEMICAL VALENCE ; SALTS ; ORBITALS ; ATOMS ; CHEMISTRY ; ENERGIES ; CHARGE
资助项目National Natural Science Foundation of China[21473054]
WOS研究方向Chemistry ; Mathematics ; Physics
语种英语
WOS记录号WOS:000387390800006
出版者WILEY
源URL[http://119.78.100.183/handle/2S10ELR8/275789]  
专题药物发现与设计中心
通讯作者Lu, Yunxiang
作者单位1.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, CAS Key Lab Receptor Res, Shanghai 201203, Peoples R China
2.East China Univ Sci & Technol, Key Lab Adv Mat, Dept Chem, Shanghai 200237, Peoples R China;
3.East China Univ Sci & Technol, Sch Chem & Mol Engn, Dept Chem, Shanghai 200237, Peoples R China;
推荐引用方式
GB/T 7714		 Zhao, Chengxi,Lu, Yunxiang,Wang, Guimin,et al. Cation-anion radical interactions between halopyridinium cations and metal dithiolene complexes [M(C2S2)(2)CN](-center dot): A theoretical study of halogen bonds in conducting or magnetic molecular materials[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2016,116(24):1872-1881.
APA Zhao, Chengxi,Lu, Yunxiang,Wang, Guimin,&Zhu, Weiliang.(2016).Cation-anion radical interactions between halopyridinium cations and metal dithiolene complexes [M(C2S2)(2)CN](-center dot): A theoretical study of halogen bonds in conducting or magnetic molecular materials.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,116(24),1872-1881.
MLA Zhao, Chengxi,et al."Cation-anion radical interactions between halopyridinium cations and metal dithiolene complexes [M(C2S2)(2)CN](-center dot): A theoretical study of halogen bonds in conducting or magnetic molecular materials".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 116.24(2016):1872-1881.

入库方式： OAI收割

来源：上海药物研究所

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