School of Chemical Engineering, Ningxia University, Ningxia 210094, PR China; Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials, School of Chemistry and Chemical Engineering, Huaiyin Normal University, Huai'an 223300, Jiangsu Province, PR China.
Spectrochim Acta A Mol Biomol Spectrosc. 2014 Jan 3;117:144-51. doi: 10.1016/j.saa.2013.07.108. Epub 2013 Aug 9.
The compound 2-(1H-Imidazo [4,5-ƒ][1,10] phenanthrolin-2-yl) phenol (IPP) was synthesized, followed by structure determination by X-ray diffraction, the results of which agree well with the calculated optimized, lowest energy geometrical structure. Vibrational information was obtained by FT-IR and Raman spectroscopy which also agree well with calculations (of harmonic vibration frequencies). The calculations were carried out with density functional theory B3LYP methods using 6-311G() and LANL2DZ basis sets. Absorption UV-Vis experiments of IPP in CH3OH solution reveal three maximum peaks at 237.0, 274.0 and 335.0 nm, which are in agreement with calculated electronic transitions using TD-B3LYP/6-311G() in CH3OH solution, and agree to a lesser extent with gas-phase calculations.
化合物 2-(1H-咪唑并[4,5-f][1,10]菲咯啉-2-基)苯酚（IPP）被合成，然后通过 X 射线衍射确定其结构，结果与计算的优化的、最低能量的几何结构吻合得很好。通过傅里叶变换红外和拉曼光谱获得了振动信息，这些信息也与计算（谐振动频率）吻合得很好。计算是在密度泛函理论 B3LYP 方法下使用 6-311G()和 LANL2DZ 基组进行的。在 CH3OH 溶液中，IPP 的吸收紫外可见实验显示在 237.0、274.0 和 335.0nm 处有三个最大峰，这与在 CH3OH 溶液中使用 TD-B3LYP/6-311G()计算的电子跃迁一致，与气相计算的吻合程度稍差。
