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溶剂调控2-(2'-羟基-5'-硝基)苯基苯并咪唑的基态结构
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Abstract:
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.
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