Aim To validate spectrum analysis of oxalyl fluoride neutral molecule (FCO) 2 and study vibrational mode of the two configuration.
目的为了验证草酰氟中性分子(FCO)2光谱分析的结果和进一步研究2种构像的振动模式。
Preparation methods of benzoyl cyanate were reviewed. The optimal conditions of synthesis of benzoyl cyanate from benzoyl amine and oxalyl chloride were investigated.
综述了苯甲酰异氰酸酯的合成路线，并探讨了利用苯甲酰胺与草酰氯制备苯甲酰异氰酸酯的最佳反应条件。
The result shows that MP2, QCISD, B3LYP can gain the gauche and anti conformers of oxalyl iodide, which is in good agreement with configuration of oxalyl halides in experiment.
结果表明，在不同基组水平上，由MP2，QCISD，B3LYP方法均能得到草酰碘分子的交叉式构型和平面反式构型，与实验所得草酰卤化物的构型完全相符。
The result shows that MP2, QCISD, B3LYP can gain the gauche and anti conformers of oxalyl iodide, which is in good agreement with configuration of oxalyl halides in experiment.
结果表明，在不同基组水平上，由MP2，QCISD，B3LYP方法均能得到草酰碘分子的交叉式构型和平面反式构型，与实验所得草酰卤化物的构型完全相符。
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