%0 Journal Article
%T 溶剂调控2-(2'-羟基-5'-硝基)苯基苯并咪唑的基态结构<br>A Study on Structure of Solvent Mediated 2-(2'-Hydroxyphenyl-5'-Nitro)Be-Nzimidazole
%A 岳倩倩
%A 赵彦英
%J Journal of Advances in Physical Chemistry
%P 69-77
%@ 2168-6130
%D 2022
%I Hans Publishing
%R 10.12677/JAPC.2022.112010
%X 通过2-(2'-羟基-5'-硝基)苯基苯并咪唑(HBI-pNO<sub>2</sub>)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-pNO<sub>2</sub>以顺式醇构型存在于基态。借助HBI-pNO<sub>2</sub>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-pNO<sub>2</sub>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。<br />
We obtained the UV absorption spectra of 2-(2'-hydroxy-5'-nitro)phenylbenzimidazole (HBI-pNO<sub>2</sub>) in benzene, tetrahydrofuran, acetonitrile and methanol. Combining with DFT and TDDFT calculations, we further determined the structures of HBI-pNO<sub>2</sub> as enol in nonpolar solvents. According to comparing the absorption spectra ofHBI-pNO<sub>2</sub> in base solutions, we concluded the maximum absorption band of HBI-pNO<sub>2</sub> 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.
%K 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)<br>2-(2'-hydroxy-5'-nitro)benzimidazole(HBI-pNO<sub>2</sub>)
%K Solvent Effect
%K Anion
%K Twisted Intramolecular Charge Transfer
%U http://www.hanspub.org/journal/PaperInformation.aspx?PaperID=52042