| 化合物CF3IXY(X,Y=F,Cl,Br,I)成键特性的理论研究 |
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| 引用本文： | 胡宗球,丁瑜,胡学步,祝心德,宋发辉,王成刚.化合物CF3IXY(X,Y=F,Cl,Br,I)成键特性的理论研究[J].华中师范大学学报(自然科学版),2004,38(3):326-329,332. |
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| 作者姓名： | 胡宗球 丁瑜 胡学步 祝心德 宋发辉 王成刚 |
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| 作者单位： | 华中师范大学,化学学院,武汉,430079 |
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| 基金项目： | 湖北省教委重点资助项目(00A046). |
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| 摘 要： | 用Gaussian98W程序在HF／STO-3G和B3LYP／6—31G(d)水平上对CF3IXY(X，Y=F，Cl，Br，I)类共10个化合物进行了全优化计算，并计算了它们的键能．对该类化合物的几何结构、成键特性、键能及性质间的关系进行了探讨，进而对该类化合物的反应性及合成其它该类化合物的可能性进行了预测。
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| 关 键 词： | CF3IXY（X，Y=F，Cl，Br，I） 成键特性 化学反应性 理论研究 |
| 文章编号： | 1000-1190(2004)03-0326-04 |
Theoretical study on bonding characteristic of compounds CF3IXY (X,Y=F,Cl,Br,I) |
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| HU Zong-qiu,DING Yu,HU Xue-bu,ZHU Xin-de,SONG Fa-hui,WANG Cheng-gang.Theoretical study on bonding characteristic of compounds CF3IXY (X,Y=F,Cl,Br,I)[J].Journal of Central China Normal University(Natural Sciences),2004,38(3):326-329,332. |
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| Authors: | HU Zong-qiu DING Yu HU Xue-bu ZHU Xin-de SONG Fa-hui WANG Cheng-gang |
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| Abstract: | The full-optimized molecular geometries of 10 compounds CF_3IXY(X,Y=F,Cl,Br,I) were calculated at HF/STO-3G and DFT/B3LYP/6-31G(d) lever with Gaussian98W program, their bond energies were also calculated. The relationships among geometries, bonding characteristics, bond energies and their chemical properties were also studied. The chemical reactivity and the possibility of synthesizing of the other compounds of the series were further prognosticated. |
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| Keywords: | CF_3IXY(X Y=F Cl Br I) bonding characteristic chemical reactivity theoretical study |
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