README File For Dataset supporting the publication "Mechanistic insights into hydroxynaphthoic acid–based suppression of lignin repolymerization"

Dataset DOI:https://doi.org/10.5258/SOTON/D3633

ReadMe Author: Chenhao Li†，Matthias Eckl⁂, Pascal Fitz⁂, Thomas Pielhop⁂, Sergio Vernuccio‡
† School of Chemical, Materials and Biological Engineering, The University of Sheffield, Sheffield, United Kingdom.
‡ School of Chemistry and Chemical Engineering, University of Southampton, Southampton, United Kingdom.
⁂ School of Life Sciences and Facility Management, Zurich University of Applied Sciences, Zurich, Switzerland.

This dataset supports the publication:
Mechanistic Insights into Hydroxynaphthoic Acid–Based Suppression of Lignin Repolymerization


Description:
The folders contain the optimized geometries of the molecular configurations showed in Figures 2, 4, 5 of the manuscript, and in Figures S1, S2 of the Supporting Information document.  


The figures are as follows:

Fig. 2. Different optimized configurations of VG. Grey, white and red atoms correspond to C, H and O, respectively. The red numbers represent the dihedral angles C–Cα–Cβ–O in degrees (°). The dashed lines represent the distance between pairs of atoms identified as the primary interaction sites in angstroms (Å). The numbers below each configuration represent the relative electronic energy (E_relative).

Fig. 4. Reaction coordinate diagram showing the Gibbs free energy profile for the acid-catalysed dehydration of VG with schematic representation of key molecular structures.

Fig. 5. Reaction coordinate diagram showing the Gibbs free energy profile for 3-hydroxy-2-naphthoic acid (black), 6-hydroxy-1-naphthoic acid (red), 6-hydroxy-2-naphthoic acid (blue) with schematic structures for the cation scavenging and corresponding deprotonation of the lignin-scavenger complex.

Fig. S1. Different optimized configurations of a scavenger, illustrated for 3-hydroxy-2-naphthoic acid as an example.  Grey, white and red atoms correspond to C, H and O, respectively. The numbers below each configuration represent the relative electronic energy

Fig. S2. Constructed cluster models of selected cation scavengers (a) 3-hydroxy-2-naphthoic acid, (b) 6-hydroxy-1-naphthoic acid, and (c) 6-hydroxy-2-naphthoic acid. Grey, white and red atoms correspond to C, H and O, respectively.



Geographic location of data collection: University of Sheffield, U.K.


Date of data collection 2024-09-01 to 2025-08-15


Related projects:
Royal Society International Exchange IES\R1\241440


Dataset available under a CC BY 4.0 licence


Publisher: University of Southampton, U.K.

Date: August 2025