Effect of alkali metals on physical and spectroscopic properties of cellulose

• Published in: Scientific reports Vol. 13; no. 1; p. 21649
• Main Authors: Refaat, Ahmed, Elhaes, Hanan, Ibrahim, Medhat A.
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 08.12.2023; Nature Publishing Group; Nature Portfolio
• Subjects: 639/301/1034/1038; 639/638/298/54; 639/638/563/606; 639/638/563/979; 639/766/36/1122; Alkali metals; Cellulose; Electrostatic properties; Humanities and Social Sciences; Hydration; Metals; multidisciplinary; Raman spectroscopy; Science; Science (multidisciplinary)

A 3-unit cellulose model molecule was built and optimized using DFT B3LYP/6-31G(d,p). The electronic properties of the optimized structure of cellulose were investigated in terms of total dipole moment (TDM), HOMO–LUMO band gap (ΔE), and molecular electrostatic potential (MESP). Cellulose demonstrat...