| 引用本文格式: Yuan Meng-Qi,Zhong Kun,Gong Zhen-Xiang,He Chuan-Yang,Xu Xin-Hui. Investigation on vibrational spectra from acrylamide with density functional theory [J]. J. At. Mol. Phys., 2026, 43: 031001 (in Chinese) [袁梦琪,仲坤,龚祯祥,何传洋,许心慧. 基于密度泛函理论的丙烯酰胺振动光谱研究 [J]. 原子与分子物理学报, 2026, 43(3): 031001] |
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| 基于密度泛函理论的丙烯酰胺振动光谱研究 |
| Investigation on vibrational spectra from acrylamide with density functional theory |
| 摘要点击 1291 全文点击 770 投稿时间：2024-12-20 修订日期：2025-01-21 |
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| DOI编号
10.19855/j.1000-0364.2026.031001 |
| 中文关键词
丙烯酰胺 密度泛函 振动光谱 |
| 英文关键词
acrylamide density functional theory vibrational spectra |
| 基金项目
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| 中文摘要
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| 丙烯酰胺是一种具有神经毒性的化合物，广泛存在于油炸类食品中，针对丙烯酰胺开展快速检测具有重要研究意义。本文使用B3LYP技术计算了丙烯酰胺的红外和拉曼光谱。在室温条件下，测试了丙烯酰胺粉体的红外和拉曼光谱。理论和实验结果表明丙烯酰胺分子在700-1700cm-1、3000-3800cm-1范围具有明显的拉曼与红外活性。红外光谱在1751cm-1、1680cm-1处出现特征峰分别对应C=O羰基、共轭烯键的对称伸缩振动模式。拉曼光谱在3217cm-1处出现酰胺基团N-H键、C-H键的非对称伸缩振动模式。研究结果为丙烯酰胺的快速检测提供了理论及实验依据。 |
| 英文摘要
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| Acrylamide is a neurotoxic compound that is widely found in fried foods. Conducting rapid detection of acrylamide is of significant research importance. This paper uses B3LYP technology to calculate the infrared and Raman spectra of acrylamide. Under room temperature conditions, the infrared and Raman spectra of acrylamide powder were tested. Both theoretical and experimental results indicate that the acrylamide molecule exhibits significant Raman and infrared activity in the range of 700-1700 cm-1 and 3000-3800 cm-1. The infrared spectrum shows characteristic peaks at 1751 cm-1 and 1680 cm-1, corresponding to the symmetrical stretching vibration modes of the C=O carbonyl and conjugated alkene bonds, respectively. The Raman spectrum displays the asymmetric stretching vibration modes of the amide group N-H bond and C-H bond at 3217 cm-1. These findings provide theoretical and experimental support for the rapid detection of acrylamide. |
