Work

Hydrogen bonding state of THF-H 2 O solution analyzed by 2D Raman-COS spectroscopy

Year: 2024

Type: article

Abstract: In this study, three distinct hydrogen bonding (HB) states of tetrahydrofuran (THF)-aqueous solutions at varying concentrations were characterized and analyzed using Raman spectroscopy coupled with two-dimensional correlation Raman (2D-COS) analysis. Specifically, in the range of 10%≤N THF ≤ 30%, the solution exhibits cluster structures characterized by free THF-5H 2 O and THF-4H 2 O tetrahedral configurations; in the range of 40%≤N THF ≤ 70%, the cluster structures within the solution consisted of THF·2H 2 O and THF·H 2 O configurations, following the fragmentation of tetrahedral structures; in 80%≤N THF, the disruption of the tetrahedral structure of water enters the second stage, resulting in the formation of 2THF·H 2 O and low-dimensional self-aggregated structures of THF. Combined with density functional theory, a further discussion on the changes in bond lengths and bond angles was conducted. The results indicate that with the increase of N THF , the HB length initially shortens and then elongates, the dihedral angle first increases and then decreases, and the corresponding bond energy increases initially and then decreases.

Source: Optics Express

DOI: 10.1364/oe.539683

Authors: Xueliang Xu, Xiaokai Liu, Hua Du, Wei Zhang, Shenghan Wang, Chenglin Sun

Institutions: Jilin University, Nanjing University of Science and Technology

Language: English

Topic: Spectroscopy and Quantum Chemical Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $2,270

Funder: National Natural Science Foundation of China