Effect of alkali metals on physical and spectroscopic properties of cellulose

碱金属 纤维素 化学 材料科学 生物化学 有机化学
作者
Ahmed Refaat,Hanan Elhaes,Medhat Ibrahim
出处
期刊:Scientific Reports [Nature Portfolio]
卷期号:13 (1) 被引量:5
标识
DOI:10.1038/s41598-023-48850-7
摘要

Abstract 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 demonstrated a TDM of 9.106 Debye and ΔE of 7.647 eV. The hydrogen atom of the hydroxyl group of the CH 2 OH group of each cellulose unit was replaced by an alkali metal atom (X) such that the 3-unit cellulose once had 1X atom, then 2X, then 3X atoms, where X = Li, Na or K, both without and with 2, 4 and 6 water molecules (W), respectively, to study also the effect of hydration. Without hydration, the values of TDM decreased for all of the proposed interaction, but increased with hydration, while ΔE decreased in all interactions, confirming that interaction cellulose-alkali metal interaction, especially with hydration, resulted in more reactive structures. Mapping of HOMO–LUMO and MESP indicated significant change in the electron density distribution around cellulose under the effect of interaction with the alkali metals, both with and without hydration. The plots of projected density of states also clearly demonstrated the contribution of each alkali metal as well as water in the molecular orbitals, reflecting their effect on the electronic properties of cellulose and cellulose-alkali metals composites. The theoretical calculations were experimentally verified using FTIR and FT-Raman spectroscopy.

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