| Preparation,Crystal Structure and Density Functional Theory Calculations of the Ion-pair Compound [Cl2Bz（3-MeQl）]（TCNQ） |
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| 引用本文： | 陈友存,王芳芳,黄荣谊,王彦,汪快兵,孔学军. Preparation,Crystal Structure and Density Functional Theory Calculations of the Ion-pair Compound [Cl2Bz（3-MeQl）]（TCNQ）[J]. 结构化学, 2011, 30(1): 79-84 |
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| 作者姓名： | 陈友存 王芳芳 黄荣谊 王彦 汪快兵 孔学军 |
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| 作者单位： | School of Chemistry and Chemical Engineering;Anhui Key Laboratory of Functional Coordination Compounds;Anqing Normal University; |
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| 基金项目： | Supported by the National Natural Science Foundation of China (Nos.20771006 and 20901004) |
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| 摘 要： | A novel compound [Cl2Bz(3-MeQl) ](TCNQ) ([Cl2Bz(3-MeQl) ]+ = 1-(3,4-dichlo-robenzyl) 3-methlquinoline cation,TCNQ-= 7,7,8,8-tetracyanoquinodimethanide anion) has been synthesized by the reaction of [Cl2Bz(3-MeQl) ]Br and LiTCNQ,and its structure was determined by single-crystal X-ray diffraction. The crystal belongs to monoclinic,space group P21/c. The structure analysis shows that the anions are stacked into a column with isolated π-dimers,and there is one type of TCNQ entries(TCNQ) ,in agreement with the IR spectra analysis and density functional theory calculations of the compound. The most prominent structural features are the completely segregated stacking columns of the TCNQ- anions and [Cl2Bz(3-MeQl)]+ cations.
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| 关 键 词： | 离子对化合物 密度泛函理论 TCNQ 晶体结构 计算 制备 单斜晶系 结构分析 |
Preparation, Crystal Structure and Density Functional Theory Calculations of the Ion-pair Compound[Cl2Bz(3-MeQl)](TCNQ) |
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| CHEN You-Cun,WANG Fang-Fang,HUANG Rong-Yi,WANG Yan,WANG Kuai-Bing,KONG Xue-Jun. Preparation, Crystal Structure and Density Functional Theory Calculations of the Ion-pair Compound[Cl2Bz(3-MeQl)](TCNQ)[J]. Chinese Journal of Structural Chemistry, 2011, 30(1): 79-84 |
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| Authors: | CHEN You-Cun WANG Fang-Fang HUANG Rong-Yi WANG Yan WANG Kuai-Bing KONG Xue-Jun |
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| Affiliation: | School of Chemistry and Chemical Engineering, Anhui Key Laboratory of Functional Coordination Compounds, Anqing Normal University, Anqing 246011, China |
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| Abstract: | A novel compound[C12Bz(3-MeQl)](TCNQ)([Cl2Bz(3-MeQl)]+=1-(3,4-dichlorobenzyl)3-methlquinoline cation,TCNQ-=7,7,8,8-tetracyanoquinodimethanide anion)has been synthesized by the reaction of[Cl2Bz(3-MeQl)]Br and LiTCNQ,and its structure was determined by single-crystal X-ray diffraction.The crystal belongs to monoclinic,space group P21/c.The structure analysis shows that the anions are stacked into a column with isolated π-dimers,and there is one type of TCNQ entries(TCNQ-),in agreement with the IR spectra analysis and density functional theory calculations of the compound.The most prominent structural features are the completely segregated stacking columns of the TCNQ-anions and[Cl2Bz(3-MeQl)]+cations. |
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| Keywords: | TCNQ crystal structure ion-pair compound density functional theory |
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