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首页> 外文期刊>Computational Chemistry >[Azo-Hyd] Tautomerism and Structure of Selected Metal Complex Dyes AM1 and ZINDO/1 Methods
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[Azo-Hyd] Tautomerism and Structure of Selected Metal Complex Dyes AM1 and ZINDO/1 Methods

机译：[偶氮-水合]互变异构和结构的金属配合物染料AM1和ZINDO / 1方法。

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Quantum-chemical calculation methods have been used to examine an influence of tautomeric equilibrium [Azo ?Hydrazo] on a structure of 1:2 chromium metal complex dyes called Gryfalan Navy Blue RL (CI 15 707, Acid Blue 193) and Gryfalan Black RL (Acid Black 194). Chromatographic analysis indicates that synthesis yields a mixture of several dyes with different shades. Studies conducted to date have suggested that such dye complexes can constitute Drew-Pfitzner or Pfeiffer-Schetty structural isomers [1]. It is a know fact, that o-hydroxy-azo dyes exist in equilibrium of tautomeric azo and hydrazone forms. We decided to examine, whether color properties of examined metal-complex dyes can be influenced also by an azo-hydrazone equilibrium and what kind of influence on it has sulphonic groups present in molecules. Calculation and optimization of the geometrical structure were performed using the AM1 methods for monoazoo-hydroxy-azo dyesand ZINDO/1 for 1:2 chromium metal complex dyes. It was stated that monoazo dyes can create complexes in both forms: azo and hydrazone, because energy differences between each form of the metal complex dye are so small, that the monoazo dye can, in practice, create complexes in both the azo and the hydrazone form, with energy differences not exceeding about 4 - 11 kcal/mol. It is calculated that spatial structure changes with an angle of about 90° between two molecules of the dye, and angles of 10° - 20° between the naphthalene moieties. Similar electron density on the hydroxyl and ketone groups suggests that the mixture contains a dominant share of the azo form. The presence of an ionised sulphonic group was also found to affect on the tautomer equilibrium.
机译：量子化学计算方法已用于检验互变异构平衡[Azo？Hydrazo]对一种1：2铬金属络合物染料的结构的影响，这些染料称为Gryfalan Navy Blue RL（CI 15707，Acid Blue 193）和Gryfalan Black RL（CI酸性黑194）。色谱分析表明，合成产生了几种具有不同色调的染料的混合物。迄今为止进行的研究表明，这种染料配合物可以构成Drew-Pfitzner或Pfeiffer-Schetty结构异构体[1]。众所周知的事实是，邻-羟基-偶氮染料以互变异构偶氮和形式的平衡存在。我们决定检查，是否偶氮-平衡也能影响被测金属络合物染料的颜色特性，以及在分子中存在磺酸基团对它的影响如何。使用AM1方法对单偶氮-羟基-偶氮染料和ZINDO / 1进行1：2铬金属络合物染料的几何结构计算和优化。有人说，单偶氮染料可以形成两种形式的配合物：偶氮和，因为每种形式的金属络合物染料之间的能量差很小，以至于单偶氮染料实际上可以在偶氮和hydr中形成络合物。形式，能量差不超过约4-11kcal / mol。据计算，空间结构以染料的两个分子之间的约90°角和萘部分之间的10°至20°角变化。羟基和酮基团上类似的电子密度表明，该混合物主要包含偶氮形式。还发现离子化的磺酸基团的存在会影响互变异构体的平衡。

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