CAJ | 학술논문

采用高压差示扫描量热（ PDSC）和绝热加速量热（ ARC）2种方法，研究了DPA、C2、AKII与NC-NG的相互作用；采用密度泛函理论B3LYP方法和6-31g（ d）基组，优化得到了安定剂C2、AKII及其与H＋作用后各中间体的稳定构型，计算了安定剂结合H＋的反应能变，以解释该3种安定剂安定化作用的强弱。结果表明，3种安定剂与硝酸酯存在明显的相互作用，且安定剂对硝酸酯化学稳定性的影响由强到弱依次为DPA＞C2＞AKⅡ，与安定剂亲核性顺序一致。
채용고압차시소묘량열（ PDSC）화절열가속량열（ ARC）2충방법，연구료DPA、C2、AKII여NC-NG적상호작용；채용밀도범함이론B3LYP방법화6-31g（ d）기조，우화득도료안정제C2、AKII급기여H＋작용후각중간체적은정구형，계산료안정제결합H＋적반응능변，이해석해3충안정제안정화작용적강약。결과표명，3충안정제여초산지존재명현적상호작용，차안정제대초산지화학은정성적영향유강도약의차위DPA＞C2＞AKⅡ，여안정제친핵성순서일치。
The interaction of stability and nitric acid ester were studied by PDSC and ARC.The result show that decomposition temperature of nitric acid ester decreases because of adding stability. The structures of C2, AKII and its complexes with the H+, namely( C2+H)+( C?O) ,( AKⅡ+H)+( C?O) ,( AKⅡ+H)+( C-N) ,were optimized using the density function theory( DFT) at the B3LYP/6-31g(d)level.The energy of stability reacted with H+ calculated at B3LYP/6-31g(d)was used to explain ability of stability.It was obvious interaction between stability and nitric acid ester,and the influence on chemical stability of nitric acid ester from strong to weak were DPA>C2>AKⅡ,which is in accord with nucleophilic ability.