叔丁基对苯二酚的光谱分析及密度泛函理论研究  

Spectral Analysis and Density Functional Theory Study of Tert-Butylhydroquinone

作　　者：付红飞 于建成 张寒怡 唐延林 

机构地区：[1]六盘水师范学院物理与电气工程学院,贵州 六盘水 [2]贵阳市观山湖区外国语实验中学数学教研室,贵州 贵阳 [3]贵州大学物理学院,贵州 贵阳

出　　处：《物理化学进展》2024年第2期151-157,共7页Journal of Advances in Physical Chemistry

摘　　要：TBHQ作为一种食品添加剂,在提高食品安全和延长产品保质期方面发挥着重要作用。然而,随着对其性质的深入了解和相关研究的进展,TBHQ的应用和管理也需要不断更新以确保消费者的健康和安全。为研究TBHQ分子的性质,用量子化学中的密度泛函理论计算得TBHQ分子最稳定的分子结构与理论红外光谱图,再通过实验测量得TBHQ分子的实验红外光谱图。然后,从理论上分析它的红外光谱图的振动归属情况,再将理论计算红外光谱图与实验红外光谱图进行对比,发现匹配较好,可以为TBHQ的进一步发展研究提供理论依据。As a food additive, TBHQ plays an important role in improving food safety and extending product shelf life. However, with a deeper understanding of its properties and the progress of related research, the application and management of TBHQ also need to be constantly updated to ensure the health and safety of consumers. To study the properties of TBHQ molecules, the density functional theory in quantum chemistry was used to calculate the most stable molecular structure and theoretical infrared spectrum of TBHQ molecules, and then the experimental infrared spectrum of TBHQ molecules was measured through experiments. Then, theoretically analyze the vibration attribution of its infrared spectrum, and compare the theoretically calculated infrared spectrum with the experimental infrared spectrum, finding that they match well. It can provide a theoretical basis for the further development of TBHQ.

关 键 词：叔丁基对苯二酚 密度泛函 红外光谱 

分 类 号：TS2[轻工技术与工程—食品科学与工程]