Correlation of observed and model vibrational frequencies for aqueous organic acids: UV resonance Raman spectra and molecular orbital calculations of benzoic, salicylic, and phthalic acids.
Correlation of observed and model vibrational frequencies for aqueous organic acids: UV resonance Raman spectra and molecular orbital calculations of benzoic, salicylic, and phthalic acids.
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含水有机酸的观测振动频率和模型振动频率的相关性：苯甲酸、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。
DOI：
10.1016/j.saa.2004.10.015
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发表时间：
2005
期刊：
影响因子：
--
通讯作者：
J. Kubicki
中科院分区：
文献类型：
--
作者：
C. C. Trout;T. Tambach;J. Kubicki
以苯甲酸、水杨酸和邻苯二甲酸等芳香羧酸为研究对象，研究了可溶性有机物与金属离子的相互作用。为了实现这一点，我们已经开发出的方法，用于研究的羧酸使用紫外共振拉曼（UVRR）结合分子轨道密度泛函理论计算。酸溶液的pH值基于不同酸的pKa，以检查中性和带电物质。使用UVRR可以检测到有机酸的去质子化，浓度低至10− 4 M（比以前的振动光谱研究低两个数量级）。使用目前的UVRR设施降低浓度的局限性进行了讨论。两种方法被用来计算优化的几何形状和频率的酸：明确和连续溶剂化。然后将实验光谱的频率与从两种方法获得的理论结果进行比较。
The aromatic carboxylic acids benzoic, salicylic and phthalic acid were used to study the interaction of soluble organics compounds with metal cations. To accomplish this, we have developed methods for studying the carboxylic acids using UV resonance Raman (UVRR) combined with molecular orbital density functional theory calculations. The pH values of the acid solutions were based on the pKa's for the different acids to examine the neutral and charged species. Deprotonation of the organic acids was detectable down to 10−4M using UVRR (two orders of magnitude lower than previous vibrational spectroscopy studies). Limitations to decreasing the concentration lower using the current UVRR facilities are discussed. Two methods were used to calculate the optimized geometry and frequencies of the acids: explicit and continuum solvation. The frequencies from the experimental spectra were then compared to the theoretical results obtained from the two methods.
影响因子：
7.4
作者：
ASHER, SA
通讯作者：
ASHER, SA
影响因子：
56.9
作者：
ASHER, SA;JOHNSON, CR
通讯作者：
JOHNSON, CR