Physical Characterization of Inclusion Complexes of Triphenyl Phosphate and Cyclodextrins in Solution.,The Journal of Physical Chemistry B

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Physical Characterization of Inclusion Complexes of Triphenyl Phosphate and Cyclodextrins in Solution.
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2019-12-17 , DOI: 10.1021/acs.jpcb.9b09029
Nanshan Zhang ₁ , Cody P Zane ₁ , Yufei Chen ₁ , Erol Yildirim ₁ , David Hinks ₁ , Alan E Tonelli ₁ , Nelson R Vinueza ₁ , Melissa A Pasquinelli ₁

Affiliation

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.

中文翻译：

溶液中磷酸三苯酯和环糊精包合物的物理表征。

这项工作的目的是对环糊精（CD）和常见的阻燃剂磷酸三苯酯（TPP）之间的水溶液中包合物的形成和稳定性提供物理见解。量子化学计算显示，TPP可能具有1：1的IC，α-，β-和γ-CD形式，在能量上具有有利的几何形状，以及与之相关的络合，构象和相互作用能。高分辨率质谱（MS）和串联MS与电喷雾电离一起用于研究TPP和CD之间形成的可溶性IC。使用正离子模式的高分辨率质谱，以1：1的比例检测到溶液中含有β-和γ-CD的TPP IC成功形成。碰撞诱导的离解通过生成两个产物离子，证实了具有β-和γ-CD的TPP IC的形成，在两种情况下均为TPP和β-或γ-CD。尽管量子化学计算表明从能量上可能形成具有α-CD的IC，但在使用MS的水溶液中未观察到具有α-CD的IC，这与我们之前在固态下观察到的一致。由于TPP既可以在固态也可以在溶液中与β-和γ-CD形成稳定的IC，这表明与直接将TPP应用于底物相比，络合可能是更安全的选择。此外，在溶液中与CD的络合也开辟了新的加工方法，以使用TPP制造阻燃性织物和泡沫。由于TPP既可以在固态也可以在溶液中与β-和γ-CD形成稳定的IC，这表明与直接将TPP应用于底物相比，络合可能是更安全的选择。此外，在溶液中与CD的络合也开辟了新的加工方法，以使用TPP制造阻燃性织物和泡沫。由于TPP既可以在固态也可以在溶液中与β-和γ-CD形成稳定的IC，这表明与直接将TPP应用于底物相比，络合可能是更安全的选择。此外，在溶液中与CD的络合也开辟了新的加工方法，以使用TPP制造阻燃性织物和泡沫。

更新日期：2020-01-07

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