Theoretical study on the spectroscopic properties of anthocyanin molecules

Yashi Wang; Zhiming Lei; Wenbo Lan; Bin Tan; Cuimei Chen; Xiaoxiao Zeng

doi:10.1117/12.2643652

9 October 2022 Theoretical study on the spectroscopic properties of anthocyanin molecules

Yashi Wang, Zhiming Lei, Wenbo Lan, Bin Tan, Cuimei Chen, Xiaoxiao Zeng

Proceedings Volume 12246, 2nd International Conference on Signal Image Processing and Communication (ICSIPC 2022); 1224620 (2022) https://doi.org/10.1117/12.2643652
Event: 2nd International Conference on Signal Image Processing and Communication (ICSIPC 2022), 2022, Qingdao, China

Abstract

By using the B3LYP method in density functional theory, the structural optimization of pelargonidin, cyanidin, delphinidin, malvidin, petunidin and peonidin were performed under the vacuum model. Under the same calculation level, the signal processing calculation was carried out through computer software, the calculation results were displayed in the form of images, and the infrared vibrational spectroscopy, ultraviolet-visible absorption spectroscopy, and fluorescence spectroscopy were obtained. At the same time, Mullinken charge distribution and frontier molecular orbital energy levels were predicted and analyzed. Under vacuum conditions, the molecular configuration of each anthocyanin is in a stable structure. The molecular stability of malvidin is the weakest, and the molecular stability of pelargonidin is the strongest, followed by peonidin, cyanidin, delphinidin and petunidin, respectively.

Citation Download Citation

Yashi Wang, Zhiming Lei, Wenbo Lan, Bin Tan, Cuimei Chen, and Xiaoxiao Zeng "Theoretical study on the spectroscopic properties of anthocyanin molecules", Proc. SPIE 12246, 2nd International Conference on Signal Image Processing and Communication (ICSIPC 2022), 1224620 (9 October 2022); https://doi.org/10.1117/12.2643652

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