| C2H4与TiCl4络合体系的CNDO／2计算 |
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| 引用本文： | 陈建新,张治纯.C2H4与TiCl4络合体系的CNDO／2计算[J].福建师范大学学报(自然科学版),1998,14(4):52-56. |
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| 作者姓名： | 陈建新 张治纯 |
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| 作者单位： | 福建师范大学化学系 |
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| 摘 要： | 采用ＣＮＤＯ／２法计算乙烯在Ｚｉｅｇｌｅｒ－Ｎａｔｔａ催化剂主体（ＴｉＣｌ４）上的络合反应机理．计算结果为：乙烯和四氯化钛单体处于优化构型时的能量分别为－１７．０７３２ａ．ｕ．和－６８．８５４０ａ．ｕ．，乙烯Ｃ＝Ｃ双键的Ｍｕｌｉｋｅｎ键级为１．１７３；络合体系处于优化构型时的能量为－８６．０１４６ａ．ｕ．，与吸附前单体乙烯和四氯化钛的能值相比，乙烯在四氯化钛上的吸附热为－２２９．３ｋＪ／ｍｏｌ，乙烯Ｃ＝Ｃ双键的Ｍｕｌ－ｌｉｋｅｎ键级为１．０９５，与络合前相比受到了削弱．通过计算所得的分子轨道能级、轨道特征以及Ｍｕｌｉｋｅｎ约化重叠集居等数据，分析了催化剂的催化机理。
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| 关 键 词： | CNDO／2法 氯化钛 Z－N催化剂 乙烯 聚合反应 |
CNDO/2 Calculations of C 2H 4 Coordinated on TiCl 4 |
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| Chen,Jianxin,Zhang,Zhichun,Chen,Shouzheng.CNDO/2 Calculations of C 2H 4 Coordinated on TiCl 4[J].Journal of Fujian Teachers University(Natural Science),1998,14(4):52-56. |
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| Authors: | Chen Jianxin Zhang Zhichun Chen Shouzheng |
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| Abstract: | Semiemperical molecular orbitals CNDO/2 calculations have been performed for the reaction mechanism of ethylene ( C 2H 4 ) coordinated on Ziegler-Natta type catalyst(TiCl 4) The calculations show that the optimal energies of C 2H 4, TiCl 4 and C 2H 4-TiCl 4 are respectively -17 0732 a u ,-68 8540 a u and -86 0146 a u The Mulliken bond order of C=C double bond in coordinated system C 2H 4-TiCl 4 is 1 095, which is weakened, and 1 173 in C 2H 4 The adsorption energy of C 2H 4 coordinated on TiCl 4 is -229 3 kJ/mol The catalytical mechanism is analyzed in terms of MO energies, MO characters and Mulliken reduced overlap populations |
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| Keywords: | CNDO/2 method catalytical mechanism coordinated activation |
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