过氧麦角甾醇振动光谱的理论计算与实验研究

doi:10.3964/j.issn.1000-0593(2025)03-0623-08

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Abstract Ergosterol Peroxide is a steroid derivative with various biological properties such as anti-cancer, anti-inflammatory, etc. It also has certain antibacterial activity in marine ecosystems. Therefore, analyzing the structure of ergosterol peroxide is crucial for exploring its activity mechanism. As an important quantum chemical calculation method, density functional theory has been increasingly applied in predicting the structure, energy, frontier molecular orbitals, and organic structure spectroscopic analysis of molecules. In this work, the spatial structure of ergosterol peroxide molecular was constructed using GaussView 6.0 software. Based on the density functional theory DFT-B3LYP method, the initial structure of ergosterol peroxide was initially optimized using the 3-21G basis set in Gaussian 09W software. Based on the coarse optimized structure, the structure was further optimized using the 6-311++G (d, p) basis set to obtain the molecule's most stable configuration, energy, and frontier orbital distribution. Then, based on optimizing the structure, the theoretical infrared (IR) and Raman spectra of ergosterol peroxide were calculated using the 6-311G basis set. The error frequency correction factor of the theoretical calculation results was selected as 0.961 3 for correction. The experimental IR and Raman spectra of ergosterol peroxide solid powder were measured using experimental methods. From theoretical calculations and experimental results, it can be seen that in the theoretical infrared spectrum, ergosterol peroxide moleculesmainly exhibit significant vibrations in the range of 3 700～2 800 and 1 500～600 cm^-1. The former mainly exhibits stretching vibrations, and the latter contains multiple vibrations. The characteristic peak frequency wavenumber error of both theoretical and experimental infrared spectra isless than 30 wavenumbers, indicating that the theoretical calculation results are relatively reliable. The corresponding bands in the theoretical Raman spectrum from 2 966 to 2 879 cm^-1 and the experimental spectrum from 2 978 to 2 856 cm^-1 are assigned to C—H stretching vibration characteristic peaks. The peak positions in the theoretical Raman spectrum are slightly blue-shifted compared to the experimental spectrum, but overall, they agree well. This study analyzed the optimal structure, frontier molecular orbitals, and vibration spectra of ergosterol peroxide, providing a theoretical basis for vibration spectrum detection and structure identification. Fundamental structural and spectral data were provided to further explore the application of ergosterol peroxide in marine ecosystems and the pharmaceutical field.

Key words：Ergosterol peroxide;Density functional theory;Infrared spectroscopy;Raman spectroscopy

Received: 2023-12-30 Accepted: 2024-06-01

ZTFLH:

O433.4

Corresponding Authors: LIANG Xiao-rui E-mail: xiaoruiliang12@163.com

Cite this article:

LI Yi-nuo,LIANG Xiao-rui,ZHANG Ji-lei, et al. Theoretical Calculation and Experimental Study on the Vibration Spectra of Ergosterol Peroxide[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2025, 45(03): 623-630.

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https://www.gpxygpfx.com/EN/10.3964/j.issn.1000-0593(2025)03-0623-08 OR https://www.gpxygpfx.com/EN/Y2025/V45/I03/623

[1] HUANG Yi, LEI Chuan-wen, SONG Hang, et al(黄毅, 雷传文, 宋航，等). Science and Technology of Food Industry(食品工业科技), 2016, 37(17): 262.
[2] LUO Yu, YUAN Xiao-hong, GAO Ping(罗禹, 袁小红, 高平). Journal of Chinese Medicinal Materials(中药材), 2016, 39(1): 107.
[3] LUO Yu, ZHOU Jing, WU Xia, et al(罗禹, 周静, 吴瑕，等). Chinese Journal of Applied and Environmental Biology(应用与环境生物学报), 2016, 22(6): 1108.
[4] YE Ming-liang, ZHANG Hui-qun, CHEN Jun, et al(叶明良, 张会群, 陈俊，等). Chinese Journal of Modern Applied Pharmacy(中国现代应用药学), 2016, 33(10): 1312.
[5] ZHANG Lei, YANG Wei, WU Xia, et al(张磊, 杨薇, 吴瑕，等). Pharmacology and Clinics of Chinese Materia Medica(中药药理与临床), 2015, 31(2): 17.
[6] ZHANG Neng-sheng, WANG Jin-bin, HU Feng-lin, et al(章能胜, 王金彬, 胡丰林，等). Food and Fermentation Industries(食品与发酵工业), 2009, 35(6): 14.
[7] LIU Ya-feng, PAN Qin(刘雅峰, 潘勤). Journal of Tianjin University of Traditional Chinese Medicine(天津中医学院学报), 2004, (1): 15.
[8] LIU Xiao-jun, YANG Xue(刘晓军, 杨雪). Acta Physica Sinica(物理学报), 2023, 72(11): 113101.
[9] XIN Guo-peng, MAO Min, LIU Xin-ping, et al(辛国鹏, 毛敏, 刘信平，等). Journal of Atomic and Molecular Physics(原子与分子物理学报), 2025, 42(1): 011005.
[10] LI Na, LI Shu-xian, WANG Lin, et al(李娜, 李淑贤, 王林，等). Acta Physica Sinica(物理学报), 2022, 71(2): 023301.
[11] LIANG Xiao-rui, MIAO Feng-ping, SONG Yin-ping, et al(梁小蕊, 苗凤萍, 宋银平，等). Chemistry & Bioengineering(化学与生物工程), 2016, 33(5): 32.
[12] Foresman J B, Frisch A. Exploring Chemistry with Electronic Structure Methods. Pittsburgh PA: Gaussian, Inc., 1996.
[13] Sjoberg P, Murray J S, Brinck T, et al. Canadian Journal of Chemistry, 1990, 68: 1440.
[14] YE Wei-zhen, REN Qiang, QU Ya-kun, et al(叶蔚甄, 任强, 曲亚坤，等). Acta Petrolei Sinica(Petroleum Processing Section)[石油学报(石油加工)], 2024, 40(2): 501.
[15] WU Shi-quan, LU Li-min, LI Li, et al(吴世全, 陆利敏, 李丽，等). Journal of Atomic and Molecular Physics(原子与分子物理学报), 2023, 40(6): 061001.
[16] ZHANG Xiang, LIU Ke-ke, ZHAO Si-yu, et al(张祥, 刘珂珂, 赵思宇，等). Journal of Atomic and Molecular Physics(原子与分子物理学报), 2024, 41(5): 051007.
[17] Lu T, Chen F W. Journal of Molecular Graphics & Modelling, 2012, 38: 314.
[18] LU Tian, CHEN Fei-wu(卢天, 陈飞武). Acta Chimica Sinica(化学学报), 2011, 69(20): 2393.
[19] Lu Tian, Chen Feiwu. Journal of Computational Chemistry, 2012, 33: 580.
[20] ZHANG Hua(张华). Spectrometric Identification of Organic Structure(有机结构波谱鉴定). Dalian: Dalian University of Technology Press(大连：大连理工大学出版社), 2009: 244.
[21] HU Jie-han, ZHENG Xue-fang(胡皆汉, 郑学仿). Practical Infrared Spectroscopy(实用红外光谱学). Beijing: Science Press(北京：科学出版社), 2011.
[22] DENG Jie, MA Shu-rong, ZHU Bei-jian, et al(邓洁, 马书荣, 朱北建，等). Environmental Monitoring in China(中国环境监测), 2023, 39(S1): 91.
[23] LI Qi-chen, LI Min-zan, YANG Wei, et al(李奇辰, 李民赞, 杨玮，等). Spectroscopy and Spectral Analysis(光谱学与光谱分析), 2023, 43(12): 3871.
[24] CHEN Yu-feng, REN Li-ying, CHEN Hui, et al(陈玉锋, 任黎英, 陈慧，等). Journal of Atomic and Molecular Physics(原子与分子物理学报), 2025, 42(3): 031002.