Miao Zhuang, Li Zhipeng, Teng Xing, Wang Han, Zhou Yingying, Qiu Yixin, Li Changming, Liu Chunyu, Tan Yong
School of Physics, Changchun University of Science and Technology, Changchun 130022, China.
Jilin Academy of Agricultural Sciences (Northeast Agricultural Research Center of China), Changchun 130000, China.
Molecules. 2024 Nov 30;29(23):5683. doi: 10.3390/molecules29235683.
Lignin is one of the building blocks of plant cell walls, and the study of the spectral characterization of its cleavage process can help to monitor the production and reuse of straw after decay. In this paper, four theoretical model structures of lignin formed by lignin G monomers and connected by β-O-4 bonding type were optimized and calculated based on the density functional theory using the B3LYP/3-21g and B3LYP/6-311g basis sets. The results showed that the theoretical infrared spectra of lignin increased sequentially in the absorption peaks of 1500 cm blue shift and 2932 cm and 1200 cm red shift, while the latter three theoretical models showed new infrared absorption peaks of 716 cm and 823 cm due to the presence of the β-O-4 structure, which is of great value for the theoretical spectral study of organic macromolecules and also provides data support for the spectral change in lignin in the degradation of graminaceous plants.
木质素是植物细胞壁的组成成分之一，对其裂解过程的光谱表征进行研究有助于监测秸秆腐烂后的生产和再利用情况。本文基于密度泛函理论，使用B3LYP/3 - 21g和B3LYP/6 - 311g基组，对由木质素G单体通过β - O - 4键型连接形成的四种木质素理论模型结构进行了优化和计算。结果表明，木质素的理论红外光谱在1500 cm蓝移、2932 cm和1200 cm红移的吸收峰依次增强，而后三种理论模型由于β - O - 4结构的存在，出现了716 cm和823 cm的新红外吸收峰，这对有机大分子的理论光谱研究具有重要价值，也为禾本科植物降解过程中木质素的光谱变化提供了数据支持。
