The Role of Noncovalent Interactions in the Infrared Spectra of Lignin Model Compounds: A DFT Study.

ABSTRACT: Noncovalent interactions are key to the stability of lignin dimers, the primary components of bio-oil. However, their specific influence on the infrared spectra remains poorly understood. Using dispersion-corrected density-functional theory (APFD/6-311++G(d,p)), we conducted a comparative analysis of the structures and infrared spectra of four lignin derivatives-benzene, phenol, anisole, and guaiacol-as monomers and dimers. Our study reveals that distinct vibrational shifts and newly emerging peaks observed in the calculated infrared spectra of the dimers can be attributed to the formation of σ···π and π···π stacking, hydrogen bonding, attractive van der Waals, and steric repulsion interactions. We extended the study to 3,3'-dimethoxy-1,1'-biphenyl-2,2'-diol, a guaiacyl moiety with a C-C l

SUBMITTER: Rusydi F 

PROVIDER: S-EPMC12735836 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature