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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Resonance Raman Spectra of Carotenoid Molecules: Influence of Methyl Substitutions
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Resonance Raman Spectra of Carotenoid Molecules: Influence of Methyl Substitutions

机译：类胡萝卜素分子的共振拉曼光谱：甲基取代的影响。

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We report here the resonance Raman spectra and the quantum chemical calculations of the Raman spectra for beta-carotene and 13,13'-diphenyl-beta-carotene. The first aim of this approach was to test the robustness of the method used for modeling beta-carotene, and assess whether it could accurately predict the vibrational properties of derivatives in which conjugated substituents had been introduced. DFT calculations, using the B3LYP functional in combination with the 6-311G(d,p) basis set, were able to accurately predict the influence of two phenyl substituents connected to the beta-carotene molecule, although these deeply perturb the vibrational modes. This experimentally validated modeling technique leads to a fine understanding of the origin of the carotenoid resonance Raman bands, which are widely used for assessing the properties of these molecules, and in particular in complex media, such as binding sites provided by biological macromolecules.
机译：我们在此报告β-胡萝卜素和13,13'-二苯基-β-胡萝卜素的共振拉曼光谱和拉曼光谱的量子化学计算。该方法的首要目标是测试用于建模β-胡萝卜素的方法的稳健性，并评估其是否可以准确预测引入了共轭取代基的衍生物的振动特性。 DFT计算，结合使用B3LYP官能团和6-311G（d，p）基础集，可以准确预测连接到β-胡萝卜素分子的两个苯基取代基的影响，尽管它们会深深扰动振动模式。这种经过实验验证的建模技术可以使人们更好地理解类胡萝卜素共振拉曼带的起源，该类拉曼带被广泛用于评估这些分子的特性，尤其是在复杂介质中，例如由生物大分子提供的结合位点。

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