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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >UV resonance Raman spectra and molecular orbital calculations of salicylic and phthalic acids complexed to Alw(3+) in solution and on mineral surfaces
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UV resonance Raman spectra and molecular orbital calculations of salicylic and phthalic acids complexed to Alw(3+) in solution and on mineral surfaces

机译：溶液和矿物表面上与Alw（3+）络合的水杨酸和邻苯二甲酸的紫外共振拉曼光谱和分子轨道计算

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摘要

Salicylic and phthalic acids have been used to study the complexation of aromatic carboxylic acids with Al(III) in solution and on mineral surfaces. A method for studying aqueous and surface carboxylic acids/metal complexes with UV Raman has been developed. The acids and Al(III) solutions were mixed in a 1: 1 ratio at concentrations of 0.01 M. The mixtures were adjusted to pH 2.5 and 4 to be above and below the pK(a1) values of the carboxylic acids. The pH values of the acid solutions were based on the pK(a) values for the different acids to examine the neutral and charged species. The carboxylic acids were also adsorbed onto Al2O3. Comparisons between solution and adsorbed complexes were examined. Various possible types of complexes for the metal/acid complexes were modeled with A initio molecular orbital/density functional theory calculations. The assignments of Al(III)-acid complexes were based on the best fits between experimental and model vibrational frequencies. Results are compared to previous speciation models based on potentiometric data.
机译：水杨酸和邻苯二甲酸已经用于研究芳族羧酸与Al（III）在溶液中和矿物表面上的络合。已经开发了一种用紫外拉曼研究水性和表面羧酸/金属配合物的方法。将酸和Al（III）溶液以1：1的比例在0.01 M的浓度下混合。将混合物的pH值调节为2.5和4，使其分别高于和低于羧酸的pK（a1）值。酸溶液的pH值基于不同酸的pK（a）值，以检查中性和带电物质。羧酸也被吸附到Al 2 O 3上。考察了溶液和吸附复合物之间的比较。金属/酸络合物的各种可能类型的络合物均采用从头算的分子轨道/密度泛函理论计算进行建模。 Al（III）-酸配合物的分配基于实验和模型振动频率之间的最佳拟合。将结果与基于电位数据的先前物种形成模型进行比较。

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