摘要
采用密度泛函理论(Density Functional Theory,DFT),在CAM-B3LYP/6-31++G**水平上研究了医药材料中双酚A(Bisphenol,BPA)及其与溴咪唑类离子液体([Cnmin,n=2,4,6,8]Br)形成的复合物的稳定构型和相互作用,并对稳定构型的红外和紫外可见光谱进行了计算研究。计算结果表明,BPA与溴咪唑类离子液体形成的复合物随着阳离子咪唑环上碳链的增加,形成的复合物越稳定。溴咪唑类离子液体产生的最大吸收峰由咪唑环上与两个N原子相邻的C-H伸缩振动产生;BPA与溴咪唑类离子液体复合物的红外最大吸收峰则主要由BPA环上的氧氢键伸缩振动产生。在紫外可见光谱范围内,[Cnmin,n=2,4,6,8]Br-BPA复合物均存在一个特征吸收峰,随着咪唑环上碳链的增加,最大吸收峰蓝移。
The stable geometries of bisphenol A （BPA） and the interaction energies between BPA and imidazole bromine ionic liquid were investigated by density functional theory at CAM-B3LYP/6-31＋＋G＊＊ level. The infrared （IR） and UV-Vis spectra were also studied. The calculated results show that imidazole bromine ionic liquid composites with BPA will more stable with the increasing of carbon chain in imidazole cycle. The maximum frequency of [Camin, n=2, 4, 6, 8] Br generated by the C-H stretching vibration in imidazole cycle which is adjacent to the two N atoms. The stretching vibrations in O-H of BPA cause the maximum frequency of the complexes imidazole bromine with BPA. There is a same characteristic absorption wavelength of [C,min, n=2, 4, 6, 8] Br - BPA in UV-Vis spectra. And the characteristic absorption exhibits a blue shift with the increasing of carbon chain in imidazole cycle.
出处
《广东化工》
CAS
2015年第17期22-26,共5页
Guangdong Chemical Industry
基金
浙江省新苗项目(2014R413059)资助
