摘要
用Hyperchem 7.0软件的半经验分子轨道法(Semi-empirical-AM1)和分子力学(Molecular Dynamics)法计算了二羟基苯氧基硅烷不同合成过程反应的焓变,对反应途径进行优选,计算了产物的IR谱图,并与实验结果进行了对比。研究表明,以对苯二酚与二乙氧基硅烷进行反应制备二羟基苯氧基硅烷在热力学上是有利的,可得到目标产物;Hyperchem 7.0软件用于新型有机硅化合物合成途径优化及产物表征具有一定的应用价值。
Enthalpy change for different synthesizing route of dihydroxyldiphenoxydimethyl silane was calculated with semi-empirical-AM1 and Molecular Dynamics by means of HyperChem7.0. The theoretical calculation gave optimized synthesizing route and IR spectra of the novel target compound. It showed that synthesis of dihydroxyldiphenoxydimethyl silane by dimethydiethoxyalkoxy silane was favorable according to thermodynamic calculation results. The target compound can be obtained in the synthesizing experiment. Hyperchenrn7.0 was useful in synthesis and characterizing of novel organic compound.
出处
《国防科技大学学报》
EI
CAS
CSCD
北大核心
2007年第5期31-34,共4页
Journal of National University of Defense Technology
基金
国家863高技术资助项目(2002AA333140)
关键词
分子设计
生成热
焓变
环氧树脂
改性
molecule design
heat of formation
entropy change
epoxy resin
modification
