Title: Computational Characterization of the Energetics, Structure, and Spectroscopy of Biofuel Precursors: The Case of Furfural‐Acetone‐Furfural
Authors: Neyla Cherif Benmoussa, Silvia Alessandrini, Laurens de Boer, Sihem Azizi, Hela Friha, Redouane Bachir, Majdi Hochlaf, Cristina Puzzarini, Roberto Linguerri
DOI: 10.1002/jcc.70297
Date: 2025-12-29
Working Group: 5
Grant Period: 4
Grant Period Goal (number): 8
Covered deliverables from the MoU (number): 5.7.3
Countries involved: Italy, France, Algeria
Number of female/young/ITC coauthors: 5/5/0
Is the publication open access?: Yes
Is the publication co-lead by a YRI?: Yes
Abstract: ABSTRACT
Using density functional theory, we identify the 30 low‐lying structures of the furfural‐acetone‐furfural adduct, a valuable biofuel precursor. Focusing on the most stable species, advanced first‐principles techniques are employed to provide their equilibrium geometries, the full set of their vibrational frequencies, and the pattern of their lowest singlet and triplet electronic states. A high density of isomers/conformers is found even at low energies, which complicates their identification in mixtures. The gas‐phase characterization is complemented by the investigation of the water solvent effects. Our work provides the first accurate structural and spectroscopic characterization of the furfural‐acetone‐furfural adduct and lays the foundation for subsequent studies aiming to optimize their production, to identify them in biofuel reactors, and to investigate their reactivity.
