Nano structural regulation of lignin and evaluation of its ultraviolet light absorption properties through quantum chemistry calculations

Xinyu Wu; Hailan Lian; Changlei Xia; Xiaoyu Li; Changhang Zhang

doi:10.1016/j.ijbiomac.2025.139607

Nano structural regulation of lignin and evaluation of its ultraviolet light absorption properties through quantum chemistry calculations

Int J Biol Macromol. 2025 Jan 7:296:139607. doi: 10.1016/j.ijbiomac.2025.139607. Online ahead of print.

Authors

Xinyu Wu¹, Hailan Lian², Changlei Xia¹, Xiaoyu Li¹, Changhang Zhang¹

Affiliations

¹ Co-Innovation Center of Efficient Processing and Utilization of Forest Resources, College of Materials Science and Engineering, Nanjing Forestry University, Nanjing 210037, China.
² Co-Innovation Center of Efficient Processing and Utilization of Forest Resources, College of Materials Science and Engineering, Nanjing Forestry University, Nanjing 210037, China; Jiangsu Engineering Research Center of Fast-growing Trees and Agri-fiber Materials, Nanjing, Jiangsu 210037, China. Electronic address: lianhailan@njfu.edu.cn.

PMID: 39788236
DOI: 10.1016/j.ijbiomac.2025.139607

Abstract

Lignin, a biomass-derived material containing chromophores, possesses the potential to serve as a versatile organic ultraviolet (UV) light screening agent. By employing quantum chemical computation techniques, an amphoteric deep eutectic solvent (DES) based on sulfamic acid was purposefully designed and engineered to create a solvent system tailored for the nanoparticle formation and functionalization of lignin. As confirmed by experimental evidence, the size of the modified lignin nanoparticles (LNPs) varies from 168.4 to 388.8 nm, with molecular weights ranging from 1806 to 2093 g/mol, and a PDI of 1.51 to 1.67. The nano-processing of lignin, along with auxochrome addition, induced a shift in the absorption peak to a longer wavelength spectrum, from 359 to 379 nm. Furthermore, the results confirmed a significant increase in absorption, particularly within the UVA radiation band, for lignin treated in this system. Quantum chemical calculations verified that incorporating a G-type structure with a β-5 bond significantly enhanced lignin's UV absorption in the UVA spectrum, and the presence of auxochrome shifted its absorption peak to longer wavelengths.

Keywords: Deep eutectic solvents; Green nanotechnology; UV resistance.