The vibrational spectrum of 1,4-dioxane in aqueous solution – theory and experiment

Abstract

Frequency shifts in dioxane–water mixtures were studied using conductor-like screening and explicit solvation models, showing predominance of the latter one.

Mechanisms of 1,4-Dioxane Biodegradation and Adsorption by Bio-Zeolite in the Presence of Chlorinated Solvents: Experimental and Molecular Dynamics Simulation Studies

“…The CH 2 stretching vibrations of 1,4-dioxane adsorbed onto ZSM-5 in n -hexane, methanol, and aqueous solutions were at 2960.8, 2970.5, and 2976.1 cm –1 , respectively, which was reported to be 2968 cm –1 for 1,4-dioxane . This shows the presence of hydrogen bonds formed through CH 2 groups of 1,4-dioxane with water, which is consistent with similar findings reported in the literature . The significantly greater adsorption of 1,4-dioxane in aqueous solution than in methanol or hexane solutions (Figure S6A) suggests that these 1,4-dioxane–water complexes are adsorbed onto the zeolite.…”

A New Two‐Step Strategy for Encapsulating Amorphous Polymer Chains in Thiourea Crystals

“…However, instead of simple residual solvent, they are believed to be generated from dioxane-polymer and dioxane-TU interactions, since these peaks show varying shifts or band shape changes from neat dioxane ( Table 1). [31][32][33][34] Similar to many other PMMA complex studies, [35][36][37][38] no significant shift is observed in the PMTD complex for the band of the PMMA acrylate carboxyl group located at 1727 cm −1 . However, the symmetric stretching vibrations of methylene groups at 2849 cm −1 in the spectrum of PS [39] shift to a larger wavenumber at 2859 cm −1 in the PSTD sample.…”

“…However, instead of simple residual solvent, they are believed to be generated from dioxane–polymer and dioxane–TU interactions, since these peaks show varying shifts or band shape changes from neat dioxane ( Table 1 ). [ 31–34 ]…”

Observation of Potential Contaminants in Processed Biomass Using Fourier Transform Infrared Spectroscopy

“…Contamination of poplar by THF appeared at 2977 and 2875 cm −1 for its C-H stretching, 1063 cm −1 for ring deformation, and 912 cm −1 for CH 2 twisting [39]. The bands of dioxane were observed at 2960, 2890, 1457, 1322, 1255, 1119, 1057, 889 and 872 cm −1 to show its equatorial (higher frequency) C-H stretching, axial (lower frequency) C-H stretching, symmetric CH 2 deformation, CH 2 wagging, CH 2 twisting, C-O-C symmetric stretching, ring trigonal deformation, C-C stretching, and C-O-C stretching, respectively [40]. The addition of toluene on poplar caused three bands including 3069 cm −1 for C-H stretching, 1497 cm −1 for C-C stretching, and 728 cm −1 for C-H out of plane bending [41].…”

“…FTIR band assignments of common biomass processing solvents on poplar[32][33][34][35][36][37][38][39][40][41][42][43][44][45]. Cont.…”