溶剂调控2-(2'-羟基-5'-硝基)苯基苯并咪唑的基态结构  

A Study on Structure of Solvent Mediated 2-(2'-Hydroxyphenyl-5'-Nitro)Be-Nzimidazole

作　　者：岳倩倩 赵彦英[1] 

机构地区：[1]浙江理工大学高分子材料表界面科学实验室,浙江 杭州

出　　处：《物理化学进展》2022年第2期69-77,共9页Journal of Advances in Physical Chemistry

摘　　要：通过2-(2'-羟基-5'-硝基)苯基苯并咪唑(HBI-pNO2)在苯、四氢呋喃、乙腈及甲醇中的稳态吸收光谱,结合密度泛函理论及含时密度泛函理论计算确定了,非极性溶剂中,HBI-pNO2以顺式醇构型存在于基态。借助HBI-pNO2在碱性环境中的稳态吸收光谱确定了,在极性溶剂甲醇中,HBI-pNO2在长波长处的吸收带对应于阴离子的吸收。实验结合理论计算指认了其阴离子结构。We obtained the UV absorption spectra of 2-(2'-hydroxy-5'-nitro)phenylbenzimidazole (HBI-pNO2) in benzene, tetrahydrofuran, acetonitrile and methanol. Combining with DFT and TDDFT calculations, we further determined the structures of HBI-pNO2 as enol in nonpolar solvents. According to comparing the absorption spectra ofHBI-pNO2 in base solutions, we concluded the maximum absorption band of HBI-pNO2 in polar solvents was ascribed to the absorbance of anion. Combining with DFT and TDDFT calculations, we further determined the structure of anion in polar solvents.

关 键 词：2-(2'-羟基-5'-硝基)苯基苯并咪唑 溶剂极性 阴离子 扭转分子内电荷转移(TICT) 

分 类 号：O641.1[理学—物理化学]