草酰氟分子(FCO)_2的量子化学研究

DFT study on the configuration of oxalyl fluoride (FCO)_2

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。方法采用量子化学中从头算的方法HF、MP2、QCISD和密度泛函中的方法B3LYP在6-311++G**水平上对草酰氟中性分子(FCO)2做了构像分析,在B3LYP/6-311++G**水平上,分子轨道分析和自然键轨道分析(NBO)研究了2种构型的稳定性。结果得到了与光谱分析一致的结果,草酰氟分子有平面反式和顺式2种构像。根据频率分析计算结果进行振动模式分析及模拟出的红外光谱图,均与实验结果相符。结论量子化学的理论计算与草酰氟中性分子(FCO)2实验结果相一致。

Aim To validate spectrum analysis of oxalyl fluoride neutral molecule （FCO）2 and study vibrational mode of the two configuration. Method The configuration of oxalyl fluoride neutral molecule （FCO）2 is studied at HF,MP2,QCISD and B3LYP level with 6-311＋＋G^＊＊ basis sets. At B3LYP/6-311＋＋G^＊＊ level, the stability of two conformers are studied by MO and NBO analysis. Result The result that （FCO）2 have trans- and cis-conformers are consist with spectrum analysis. Furthermore, the vibrational mode is obtained by frequency analysis and IR spectrum chart is simulated, which is consisting with experiment result. Conclusion The result of quantum chemical calculation is consister with the experimental that reported.