Abstract Rubrocurcumin, well-known for its application in photometric determination of boron in various matrices, has attracted substantial attention due to its applications in biological and pharmacological fields. Here, geometrical optimization, diverse bonding features and potential energy surface scans were studied by use of density functional theory. Vibrational analysis of rubrocurcumin was done by Fourier transform infrared and Fourier transform Raman spectroscopies. The electronic density distribution of atoms in the molecule was analyzed by use of natural bond orbital analysis. Conceptual density functional theory-based local reactivity descriptors were used to understand the relationship between structure, stability, and chemical reactivity.

中文翻译：

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螺共轭抗癌活性分子红姜黄素的分子结构、振动光谱和密度泛函理论

摘要 红姜黄素以其在各种基质中硼的光度测定中的应用而闻名，由于其在生物学和药理学领域的应用而受到广泛关注。在这里，通过使用密度泛函理论研究了几何优化、不同的键合特征和势能表面扫描。通过傅里叶变换红外光谱和傅里叶变换拉曼光谱对红姜黄素进行振动分析。分子中原子的电子密度分布是通过使用自然键轨道分析来分析的。使用基于概念密度泛函理论的局部反应性描述符来了解结构、稳定性和化学反应性之间的关系。