手性布洛芬分子结构特性的理论研究

Theoretical Study on Structural Characteristics of Chiral Ibuprofen Molecule

本工作使用密度泛函理论,研究了手性布洛芬分子结构特性.首先用HartreeFock方法优化了二种S型布洛芬分子的可能构型,用B3LYP方法采用6-31+g(d,p)基组作了进一步的结构优化,并进行了红外振动频率计算,由能量最低原理确定了S型布洛芬分子的最佳构型.而后由手性分子的对称性得到了R型布洛芬分子构型,并在B3LYP/6-31+g(d,p)水平上进行了结构优化与频率计算.最后对布洛芬分子的这一对对映体进行了VCD谱与前线分子轨道的计算与研究.

We studied the structural characteristics of chiral Ibuprofen molecule based on density functional theory. First,two kinds of possible configurations of S- type Ibuprofen molecule were optimized with Hartree-Fock method. Furthermore,optimization has been done by B3LYP method with 6- 31 + g( d,p) basis set. And we calculated the infrared vibration frequency. Then we ascertained the most likely configuration of S- type Ibuprofen molecule on the principle of the lowest energy. We got the structure of R- type Ibuprofen molecule by the symmetrical characteristics of chiral molecular and carried out the optimization structure and frequency on b3lyp /6- 31 + g( d,p) level. Finally,we calculated the VCD spectrum and the molecular frontier orbital of the geminate enantiomers of Ibuprofen molecule.