| 固体光气和氯代苯胺合成氯代苯异氰酸酯反应的量子化学研究 |
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| 引用本文： | 赵晓霞,史宝萍,常宏宏,李兴,魏文珑. 固体光气和氯代苯胺合成氯代苯异氰酸酯反应的量子化学研究[J]. 化学试剂, 2011, 0(11): 988-990,996 |
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| 作者姓名： | 赵晓霞 史宝萍 常宏宏 李兴 魏文珑 |
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| 作者单位： | 太原科技大学化学与生物工程学院;太原理工大学化学化工学院; |
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| 基金项目： | 山西省高校科学研究开发项目(20090022) |
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| 摘 要： | 对反应物氯代苯胺的异氰化进行了量子化计算研究.通过构型优化、热力学分析、电荷分布分析等模拟计算,从理论上确定了氯代苯胺进行异氰化反应的难易程度为对氯苯胺＞间氯苯胺＞邻氯苯胺.通过对合成氯代苯异氰酸酯的反应进行研究可知,邻、间、对氯苯基单异氰酸酯的收率分别达84.7％、86.2％、89.0％,实验结果与理论计算结果相符.
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| 关 键 词： | 氯代苯异氰酸酯 固体光气 氯代苯胺 量子化学 |
Quantum-chemical calculation of synthesis of chloro-phenyl isocyanates from triphosgene and chloroaniline |
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| ZHAO Xiao-xia,SHI Bao-ping,CHANG Hong-hong,LI Xing,WEI Wen-long. Quantum-chemical calculation of synthesis of chloro-phenyl isocyanates from triphosgene and chloroaniline[J]. Chemical Reagents, 2011, 0(11): 988-990,996 |
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| Authors: | ZHAO Xiao-xia SHI Bao-ping CHANG Hong-hong LI Xing WEI Wen-long |
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| Affiliation: | ZHAO Xiao-xia1,SHI Bao-ping1,CHANG Hong-hong2,LI Xing2,WEI Wen-long*2 (1.College of Chemistry and Biological Engineering,Taiyuan University of Science and Technology,Taiyuan 030021,China,2.College of Chemistry and Chemical Engineering,Taiyuan University of Technology,Taiyuan 030024,China) |
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| Abstract: | The isocyanide ability of chloroaniline was quantum-chemical calculated.Based on the study of geometry optimization,thermodynamic analysis and charge distribution analysis,the isonyanate reaction degree of chloroaniline was theoretically determined.The isonyanate reaction degree of chloroaniline was:p-chloroaniline >m-chloroaniline >o-chloroaniline.The study of synthesis of chlorophenyl isocyanates shows that the yield of o-chlorophenyl isocyanate,m-chlorophenyl isocyanate and p-chloro-phenyl isocyanate cou... |
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| Keywords: | chlorophenyl isocyanates triphosgene chloroaniline quantum chemistry |
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