Gondek E, Kityk I V, Danel A, Sanetra J
Institute of Physics, Cracow University of Technology, ul. Podchorazych 1, 30-084, Poland.
Spectrochim Acta A Mol Biomol Spectrosc. 2006 Nov;65(3-4):833-40. doi: 10.1016/j.saa.2006.01.015. Epub 2006 Mar 30.
Absorption and luminescent spectra of several new synthesized pyrazolo-quinoline possessing different substituents are studied. Absorption spectra of all the considered compounds possess five relatively strong absorption bands at about 430, 320, 270, 253 and about 230 nm. A correlation between the bond lengths between the substituent molecule and mother molecule with the observed spectral shifts was found. Theoretical spectra obtained within semi-empirical quantum chemical AM1 calculation methods seem to be more widened compared to the experimental ones due to electron-vibration interactions. However generally a good coincidence between spectral positions between experimental and calculated spectral peak positions was achieved. The corresponding experimental spectra have an absorption edges situated at about 430 nm which appears in fairly good agreement with quantum chemical simulations, namely for absorption spectra calculated by semi-empirical AM1-method. The red shifts in the experimental luminescence spectra are a consequence of electron-vibration interactions which increase with the effective radius and polarizabilities of the particular substituents.
研究了几种新合成的具有不同取代基的吡唑并喹啉的吸收光谱和发光光谱。所有考虑的化合物的吸收光谱在约430、320、270、253和约230nm处具有五个相对较强的吸收带。发现取代基分子与母体分子之间的键长与观察到的光谱位移之间存在相关性。由于电子 - 振动相互作用，在半经验量子化学AM1计算方法中获得的理论光谱似乎比实验光谱更宽。然而，实验光谱和计算光谱峰位置之间的光谱位置通常有很好的一致性。相应的实验光谱具有位于约430nm处的吸收边缘，这与量子化学模拟相当吻合，即对于通过半经验AM1方法计算的吸收光谱。实验发光光谱中的红移是电子 - 振动相互作用的结果，这种相互作用随着特定取代基的有效半径和极化率的增加而增加。
