| 金属盐阴离子和阳离子对乙烯络合吸附性能影响 |
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| 引用本文： | 周锦霞,张永春,郭新闻,宋伟杰,白洪亮,张安峰.金属盐阴离子和阳离子对乙烯络合吸附性能影响[J].大连理工大学学报,2006,46(2):175-178. |
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| 作者姓名： | 周锦霞 张永春 郭新闻 宋伟杰 白洪亮 张安峰 |
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| 作者单位： | 大连理工大学,精细化工国家重点实验室,辽宁,大连,116012 |
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| 摘 要： | 采用从头计算分子轨道方法，研究了乙烯与不同金属盐MX（X代表Ag和Cu；X代表F、C1、Br和I）的吸附特性．计算结果表明金属盐的阴离子和阳离子对其络合吸附乙烯的性能均有明显影响．阴离子影响络合吸附强弱的顺序是：F^-〉Cl^-〉Br^-〉I^-；阳离子影响络合吸附强弱的顺序是：Cu^＋〉Ag^＋．自然成键轨道（NBO）理论方法对原子电荷、轨道电子分布和轨道能量的分析结果很好地解释了阴离子和阳离子影响乙烯-金属盐络合性能的原因．
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| 关 键 词： | 络合吸附 乙烯 从头计算 阴离子 阳离子 |
| 文章编号： | 1000-8608（2006）02-0175-04 |
| 收稿时间： | 2005-02-15 |
| 修稿时间： | 2005-02-152006-01-07 |
Effects of anion and cation on π-complexation between ethylene and metal halides |
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| ZHOU Jin-xia,ZHANG Yong-chun,GUO Xin-wen,SONG Wei-jie,BAI Hong-liang,ZHANG An-feng.Effects of anion and cation on π-complexation between ethylene and metal halides[J].Journal of Dalian University of Technology,2006,46(2):175-178. |
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| Authors: | ZHOU Jin-xia ZHANG Yong-chun GUO Xin-wen SONG Wei-jie BAI Hong-liang ZHANG An-feng |
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| Institution: | State Key Lab. of Fine Chem., Dallan Univ. of Technol., Dalian 116012, China |
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| Abstract: | An ab initio molecular orbital study was performed to determine the effects of anion and cation on C_2H_4 adsorption on MX(M=Ag,Cu;X=F,Cl,Br,I). The calculation results show that: both anion and cation have obvious effects on performance of CH_4 adsorption;the following trends of anion and cation effects were obtained for the adsorption of C_2H_4 on MX: F~->Cl~->Br~->I~-for anions,and Cu~+>Ag~+ for cations.The detailed analytical results of atomic charge,electronic distribution and orbital energy using natural bond orbital(NBO) theory can explain the reason that ations and cations have significant effects on the adsorption of C_2H_4 with metal halides. |
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| Keywords: | complexation adsorption ethylene ab initio anion cation |
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