| Influences of Broensted Acidic Sites in H[Al] ZSM—5 on Polarization and Electronegativity of Ethene Studied by Molecular Dynamics |
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| 引用本文： | FAN,Jian－Fen vandeGRAAF,B. 等.Influences of Broensted Acidic Sites in H[Al] ZSM—5 on Polarization and Electronegativity of Ethene Studied by Molecular Dynamics[J].中国化学,2002,20(7):638-643. |
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| 作者姓名： | FAN Jian－Fen vandeGRAAF B. |
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| 作者单位： | [1]DepartmentofChemistry,SuzhouUniversity,Suzhou,Jiangsu215006,China [2]LaboratoryofOrganicChemistryandCatalysis,DelftUniversityofTechnology,Julianalaan136,2628BLDelft,TheNetherlands |
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| 摘 要： | Molecular dynamics simulation has been performed for studying the polarization and electronegativity of ethene molecules near Broensted acidic sites in HAl] ZSM-5.The result shows that the molecules are polarized most at the edges of intersections and least at the segments of channels.On the contrary,the highest global molecular electronegativity is found at the centers of channel segments.Al substitution slightly increases the molecular dipole moment,but hardly affects the molecular electronegativity.Broensted acidic proton decreases the dipolemoment of guest molecule,but increases the molecular electtronegativity.
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| 关 键 词： | 极化作用 负电性 阴电性 乙烯 分子动力学 H[Al]ZSM－5 |
Influences of Brönsted Acidic Sites in H[Al]ZSM‐5 on Polarization and Electronegativity of Ethene Studied by Molecular Dynamics |
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| Jian‐Fen Fan,He‐Ming Xiao,B. van De Graaf,Qiu‐Xia Wang,S. L. Njo,Qi‐Ying Xia.Influences of Brönsted Acidic Sites in H[Al]ZSM‐5 on Polarization and Electronegativity of Ethene Studied by Molecular Dynamics[J].Chinese Journal of Chemistry,2002,20(7):638-643. |
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| Authors: | Jian‐Fen Fan He‐Ming Xiao B van De Graaf Qiu‐Xia Wang S L Njo Qi‐Ying Xia |
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| Abstract: | |
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| Keywords: | molecular dynamics simulation ethene polarization electronegativity H[Al]ZSM‐5 Brönsted acidic sites |
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