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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >Optical absorption of methoxy and carboethoxy derivatives of 1,3-diphenyl-1H-pyrazolo[3,4-b]quinoline
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Optical absorption of methoxy and carboethoxy derivatives of 1,3-diphenyl-1H-pyrazolo[3,4-b]quinoline

机译：1,3-二苯基-1H-吡唑并[3,4-b]喹啉的甲氧基和碳乙氧基衍生物的光吸收

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Paper deals with experimental investigations and quantum chemical calculations of the optical absorption spectra of methoxy and carboethoxy 1,3-diphenyl derivatives of the pyrazoloquinoline ([PQ]): 6-methoxy-1,3-dyphenil-[PQ], 6-methoxy-1,3-(p-methoxyphenyl)-[PQ], 6-methoxy-1-(p-methoxyphenyl)-[PQ] and 6-carboethoxy-1,3-diphenyl-[PQ]. The quantum chemical calculations are performed by means of the semiempirical quantum chemical methods (AM1 or PM3) applied to: (a) the equilibrium molecular conformation in vacuo (T = 0 K); (b) the molecular dynamic (MD) trajectory (T = 300 K) which includes the dynamics of a certain molecular fragment (moiety) only (fragmental MD simulations); or (c) the MD trajectory obtained for most general case within the total MD simulations at T = 300 K. The results of these calculations are compared with the measured spectra of the optical absorption. The quantum chemical simulations show that the dynamics of the methoxy or carboethoxy groups practically does not influence the absorption spectrum whereas the strongest its modification (300 < lambda <= 360 nm) is found to be related with dynamics of phenyl(II) [Ph2] or phenyl(II)-methoxy [Ph2-MeO] moieties which are characterized by large libration amplitudes. At the same time, the total MD reproduces evidently much better the halfwidth of most absorption bands compared to ones observed in the measured spectra. Comparing the measured and calculated spectral positions of the absorption threshold the quantum chemical method PM3 gives the best agreement for all compounds. (C) 2006 Elsevier B.V. All rights reserved.
机译：论文涉及吡唑并喹啉（[PQ]）的甲氧基和碳乙氧基1,3-二苯基衍生物的光学吸收光谱的实验研究和量子化学计算：6-甲氧基-1,3-二苯甲基-[PQ]，6-甲氧基-1，3-（对甲氧基苯基）-[PQ]，6-甲氧基-1-（对甲氧基苯基）-[PQ]和6-羰基乙氧基-1，3-二苯基-[PQ]。量子化学计算是通过半经验量子化学方法（AM1或PM3）进行的：（a）在真空中的平衡分子构象（T = 0 K）; （b）分子动力学（MD）轨迹（T = 300 K），其中仅包括某个分子片段（部分）的动力学（片段MD模拟）;或（c）在T = 300 K的总MD模拟中，为最一般情况获得的MD轨迹。将这些计算的结果与测得的光吸收光谱进行比较。量子化学模拟显示，甲氧基或碳乙氧基的动力学几乎不影响吸收光谱，而最强的修饰（300

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