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<p>Cellobiose is an important compound involved in the breakdown of cellulose. Due to its potential contribution to sustainable energy solutions, it plays a significant role in fields such as microbiology and biochemistry. A comprehensive investigation was conducted to examine the intermolecular interactions between cellobiose (C<sub>6</sub>H<sub>7</sub>(OH)<sub>4</sub>O)<sub>2</sub>O and water (H<sub>2</sub>O), sodium hydroxide (NaOH) and urea ((NH<sub>2</sub>)<sub>2</sub>CO). Optimised molecular structures were derived based on the crystal structure of cellobiose, focusing on intermolecular and intramolecular hydrogen bonding. TD-DFT was employed to analyse electronic excitations and UV–Vis spectra in various solvents. Additionally, weak interactions were evaluated using RDG-NCI, IRI, IGM and AIM analyses. Chemical reactivity was assessed via the HOMO–LUMO energy gap, ALIE and MEP surface maps. Furthermore, Hirshfeld and Becke surface analyses were employed to investigate weak interactions within the molecular crystal framework. The weak interaction analysis revealed that hydrogen bonding predominantly governs interactions between cellobiose and water, sodium hydroxide and urea.</p> Graphical abstract <p></p>

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Study of intermolecular interactions of cellobiose using DFT, RDG-NCI, AIM, IRI, IGM, van der Waals potential, and Becke–Hirshfeld analysis

  • 期刊论文

  • 发表日期：

    2025年7月8日

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  • Feride Akman

摘要

Cellobiose is an important compound involved in the breakdown of cellulose. Due to its potential contribution to sustainable energy solutions, it plays a significant role in fields such as microbiology and biochemistry. A comprehensive investigation was conducted to examine the intermolecular interactions between cellobiose (C6H7(OH)4O)2O and water (H2O), sodium hydroxide (NaOH) and urea ((NH2)2CO). Optimised molecular structures were derived based on the crystal structure of cellobiose, focusing on intermolecular and intramolecular hydrogen bonding. TD-DFT was employed to analyse electronic excitations and UV–Vis spectra in various solvents. Additionally, weak interactions were evaluated using RDG-NCI, IRI, IGM and AIM analyses. Chemical reactivity was assessed via the HOMO–LUMO energy gap, ALIE and MEP surface maps. Furthermore, Hirshfeld and Becke surface analyses were employed to investigate weak interactions within the molecular crystal framework. The weak interaction analysis revealed that hydrogen bonding predominantly governs interactions between cellobiose and water, sodium hydroxide and urea.

Graphical abstract