The geometry of propyl nitrate was fully optimized using the B3LYP method of density functional theory (DFT) and the standard 6-31G* basis set.
采用B3LYP方法、在631G基组水平上,优化了硝酸丙酯单体的平衡几何构型,计算了分子中各键的离解能。
DFT(B3LYP、B3PW91 and B3P86)methods were employed to investigate equilibrium geometry,frontier orbital energy (E_(HOMO),E_(LUMO))and energy gap(ΔE=E_(LUMO)-E_(HOMO))as well as bond dissociation energies(BDEs)of n-propyl nitrate(NPN)and isopropyl nitrate(IPN).
用密度泛函理论(DFT)中的B3LYP、B3PW91、B3P86方法研究硝酸正丙酯(n-propyl nitrate,NPN)和硝酸异丙醣(isopro- pyl nitrate,IPN)的平衡分子构型、前线轨道能(E_(HOMO)、E_(LUMO))、能差(△E=E_(LUMO)-E_(HOMO))和O-NO_2键的裂解能(BDE)。
The yield of isopropyl nitrate can be obtained over 85% under the optimum reaction conditions.
采用硝酸酯化法，在尿素和硝酸铵存在时，于１００℃下将异丙醇硝化制取硝酸异丙酯，得率可达８５％以上，纯度可达９８％以上。
The storage test for tree years,high and low temperature test of fuel air explosives(FAE) of which isopropyl nitrite was the main content were processed.
对以硝酸异丙酯为主体的云爆剂进行了3年的贮存试验和高、低温加速试验;检测了云爆剂中的硝酸异丙酯的纯度、水分含量、酸值和表观密度,用红外光光谱法分析了硝酸异丙酯的结构;研究了云爆剂的性能变化规律。
The purity and water content of isopropyl nitrite in the FAE was determined by gas chromatography method.
用KOH-C2H5OH标准溶液和酚酞指示剂滴定云爆剂的甲苯提取液,测定云爆剂的酸度;用比重瓶法测定云爆剂的密度;用气相色谱法分析云爆剂中硝酸异丙酯的纯度和水分;用原子吸收光谱法分析云爆剂中Mg2+的含量。