摘要
应用密度泛函理论在B3LYP/6-31G(d)水平上对D3-C32的二元氟化衍生异构体进行几何优化,对优化结构的反应热和前线轨道能级差的分析表明,D3-C32F2在热力学上是稳定的,最稳定的异构体是1-8加成的D3-C32F2-1-32,振动频率计算发现,对称性会影响结构的最大振动频率及强度,衍生化位置对称性越高,振动强度越大。
In this study,the theory of density functional was used to geometrically optimize the binary fluorine-derived isomers of D3-C32 at the B3LYP/6-31G(d)level.Analysis of the reaction heat and HOMO-LUMO of the optimized structure shows that D3-C32F2 is thermodynamically stable,the most stable isomer is 1-8 added D3-C32 F2-1-32.Vibration frequency calculation finds that symmetry affects the maximum vibration frequency and intensity of the structure,the higher the derived position symmetry,the greater the vibration intensity.
作者
查林
ZHA Lin(College of Biology and Chemistry,Xingyi Normal University for Nationalities,Xingyi Guizhou 562400,China)
出处
《山西化工》
2020年第3期6-9,共4页
Shanxi Chemical Industry
基金
黔西南州科技基金(2014-8)
兴义民族师范学院教授基金(17XYJS11)。
