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Physical Characterization of Inclusion Complexes of Triphenyl Phosphate and Cyclodextrins in Solution.
Date
2020-01-16
Author
Zhang, N
Zane, CP
Chen, Y
Yıldırım, Erol
Hinks, D
Tonelli, AE
Vinueza, NR
Pasquinelli, MA
Metadata
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This work is licensed under a
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License
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The goal of this work is to provide physical insights into the formation and stability of inclusion complexes (ICs) in aqueous solution between cyclodextrins (CDs) and a common flame retardant, triphenyl phosphate (TPP). Quantum chemistry calculations reveal the possible energetically favorable geometries of TPP in their 1:1 IC form with α-, β-, and γ-CDs as well as their associated complexation, conformational, and interaction energies. High-resolution mass spectrometry (MS) and tandem MS were used with electrospray ionization to study the soluble ICs formed between TPP and CDs. Successful formation of TPP ICs with both β- and γ-CD in solution was detected in the ratio of 1:1 using high-resolution MS in the positive ion mode. Collision-induced dissociation confirmed the formation of TPP ICs with β- and γ-CDs by generating two product ions, TPP and β- or γ-CD, in both cases. Although quantum chemistry calculations suggest that IC formation with α-CD is energetically possible, an IC with α-CD is not observed in aqueous solution using MS, which aligns with what we also previously observed in the solid state. Since TPP forms stable ICs with β- and γ-CDs both in the solid state and in solution suggests that complexation could be a safer alternative than applying TPP directly to a substrate. In addition, complexation with CDs in solution also opens up new processing methods to create flame-retardant fabrics and foams with TPP.
Subject Keywords
Physical and Theoretical Chemistry
,
Materials Chemistry
,
Surfaces, Coatings and Films
URI
https://hdl.handle.net/11511/40348
Journal
The journal of physical chemistry. B
DOI
https://doi.org/10.1021/acs.jpcb.9b09029
Collections
Department of Chemistry, Article