火炸药学报2011，Vol.34Issue(6)：21-25,5.
TADFIW水解反应机理的密度泛函理论
Density Functional Theory on the Hydrolysis Mechanism of TADFIW
司振梅 1金韶华 1李丽洁 1孙睢州 1吴敏杰1
作者信息
摘要
Abstract
The hydrolysis mechanism of formoxyl of TADFIW was studied by a density-functional theory method in B3LYP/6-31G(d,p) level. The results showed that, when hydrolysis reaction of formoxyl of TADFIW took place, the oxygen atom of carbon-oxygen double bond had negative charges with 0. 619e,while the carbon atom had positive charges with 0. 471e in transition state. The carbon atom of formoxyl was attacked by the nucleophilic reagent water molecule. The bond length of carbon-nitrogen increased from 0. 1310 mm to 0. 1491 mm. One hydrogen atom of water molecule was separated from the oxygen atom and transferred to the nitrogen atom. The activation energy was 125. 92 kJ/mol. The hydrolysis of the formoxyl of TADFIW easily took place from the view of thermodynamics. The transition state of the hydrolysis reaction of one acetyl was designed. The activation energy was 158. 76 kj/mol. The formoxyl had a prior reaction over acetyl in TADFIW.关键词
量子化学/TADFIW/水解反应/密度泛函理论Key words
quantum chemistry/TADFIW/hydrolysis reaction/density functional theory分类
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司振梅,金韶华,李丽洁,孙睢州,吴敏杰..TADFIW水解反应机理的密度泛函理论[J].火炸药学报,2011,34(6):21-25,5.
