氟比洛芬构象异构体的理论计算

Theoretical Calculation on the Conformers of Flurbiprofen

用Hyperchem软件中构象搜寻模块,对氟比洛芬进行构象搜索,寻找分子低能构象.用B3LYP/6-31G(d)法优化计算22个低能构象,PCM溶剂模型用于水相计算,获得低能构象的优化几何结构、分子总能量和标准吉布斯自由能.结果表明,在气相和水相时,Z-型构象异构体稳定性最高.

Using the conformational search model of hyperchem, we have searched low energy conformations of flurbiprofen by the parameter of the dihedral angle. Molecular structures of 22 conformers of flurbiprofen were calculated by the B3LYP/6-31G（d） method both in the gas and aqueous phases with full geometry optimization. The PCM solvation model was employed for aqueous solution calculations. The geometry optimization structures, total energy, and standard free energy were obtained. The calculations showed that flurbiprofen existing as the Z-form is the predominant isomer in the gas and aqueous phases.