Molecular characterization of vitamin B2 based on computer simulation technology

Qianru Li; Can Zeng; Shuting Jing; Shuping Jing; Wenbo Lan

doi:10.1117/12.2643688

9 October 2022 Molecular characterization of vitamin B2 based on computer simulation technology

Qianru Li, Can Zeng, Shuting Jing, Shuping Jing, Wenbo Lan

Proceedings Volume 12246, 2nd International Conference on Signal Image Processing and Communication (ICSIPC 2022); 1224622 (2022) https://doi.org/10.1117/12.2643688
Event: 2nd International Conference on Signal Image Processing and Communication (ICSIPC 2022), 2022, Qingdao, China

Abstract

Using the B3LYP method in density functional theory (DFT), theoretical calculations and molecular simulations of vitamin B2 were carried out under the -311G (d,p) basis set, and the structure was optimized. The charge distribution, infrared spectrum, ultraviolet-visible absorption spectrum, fluorescence spectrum, frontier molecular orbital energy level and nuclear magnetic resonance spectrum of the fully optimized vitamin B2 were simulated and predicted and analyzed.

Citation Download Citation

Qianru Li, Can Zeng, Shuting Jing, Shuping Jing, and Wenbo Lan "Molecular characterization of vitamin B2 based on computer simulation technology", Proc. SPIE 12246, 2nd International Conference on Signal Image Processing and Communication (ICSIPC 2022), 1224622 (9 October 2022); https://doi.org/10.1117/12.2643688

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