一种香豆素衍生物分子的红外光谱及核磁共振谱的理论研究

Theoretical Study on A Coumarin Derivative Molecule by Infrared Spectra and 1HNMR

用密度泛函理论(Density Functional Theory,DFT)方法,在B3LYP/6-31G(d,p)水平上对一种香豆素衍生物分子进行几何结构优化,得到其最稳定构型、分子能量及HOMO、LUMO轨道能量。在优化结构的基础上用同样的方法,在B3LYP/6-31G基组水平上计算了该分子的红外振动光谱和核磁共振1HNMR谱,并对其红外光谱峰位及1HNMR化学位移进行了归属。

The full geometry optimization of a coumarin derivative molecules were performed by using density functional theory （DFT） method at B3LYP/6-31G（d,p） level. From the optimization results, the energy of the coumarin molecule and energy of the highest occupied molecular orbital （HOMO） and the lowest unoccupied molecular orbital （LUMO） were obtained. Based on the optimized configuration the IR vibrational spectra and 1HNMR spectra were obtained by the same method at B3LYP/6-31G level,and then the spectra was assigned.