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首页> 外文期刊>Polyhedron: The International Journal for Inorganic and Organometallic Chemistry >Photoconductive novel mesomorphic oxotitanium phthalocyanines
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Photoconductive novel mesomorphic oxotitanium phthalocyanines

机译：光电导新型介晶氧钛酞菁

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摘要

The synthesis and photoconductivity properties of the alkylthia and triethyleneoxysulfonyl substituted oxotitanium(IV) phthalocyanines (1a and 2a) are reported for the first time. The new compounds have been characterized by elemental analysis, IR, H-1 and C-13 NMR spectroscopy, electronic spectroscopy and mass spectroscopy. The mesogenic properties of these new materials were studied by differential scanning calorimetry and optical microscopy. The electrical dark conductivities (sigma(d)) and photoconductivities (sigma(ph),) of deposited films of la and 2a were investigated in various media with different concentrations of oxygen. Molecular oxygen increases photoconductivities (sigma(ph)) significantly. The photoconductivity mechanism and formation of Pc+ which is positive charge carrier under the light irradiation of the phthalocyanine molecules are demonstrated using the theoretical calculations. The geometries of the oxotitanium(IV) phthalocyanines (TiOPc) are optimized with PM3 semi-empirical method, and their visible absorption maxima are calculated with ZINDO/S method. The results agree well with the observed values. It was found that for the calculation of visible absorption of neutral and positively charged substituted TiOPc molecules using ZINDO/S method could rapidly yield excellent results. Dipole moment, HOMO, LUMO energies and atomic charges are also calculated for clarification of the oxygen effect on the photoconductivity using PM3 and ZINDO/S methods. (C) 2008 Elsevier Ltd. All rights reserved.
机译：首次报道了烷基硫代和三亚乙基氧磺酰基取代的氧钛（IV）酞菁（1a和2a）的合成和光电导性能。这些新化合物的特征在于元素分析，IR，H-1和C-13 NMR光谱，电子光谱和质谱。通过差示扫描量热法和光学显微镜研究了这些新材料的介晶性能。在具有不同氧气浓度的各种介质中研究了La和2a沉积膜的暗电导率（sigma（d））和光电导率（sigma（ph））。分子氧显着提高了光电导率（sigma（ph））。利用理论计算证明了酞菁分子在光照射下的光电导机理和正电荷载体Pc +的形成。用PM3半经验方法优化了氧钛（IV）酞菁（TiOPc）的几何形状，并使用ZINDO / S方法计算了它们的可见光吸收最大值。结果与观察值非常吻合。发现使用ZINDO / S方法计算中性和带正电的取代TiOPc分子的可见吸收可以快速产生出色的结果。还使用PM3和ZINDO / S方法计算了偶极矩，HOMO，LUMO能量和原子电荷，以阐明氧对光电导率的影响。 （C）2008 Elsevier Ltd.保留所有权利。

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