Bornes, Carlos; Fischer, Michael; Amelse, Jeffrey A.; Geraldes, Carlos F. G. C.; Rocha, Joao; Mafra, Luis published an article about the compound: Trimethylphosphineoxide( cas:676-96-0,SMILESS:CP(C)(C)=O ).Electric Literature of C3H9OP. Aromatic heterocyclic compounds can be classified according to the number of heteroatoms or the size of the ring. The authors also want to convey more information about this compound (cas:676-96-0) through the article.
Elucidating the nature, strength, and siting of acid sites in zeolites is fundamental to fathom their reactivity and catalytic behavior. Despite decades of research, this endeavor remains a major challenge. Trimethylphosphine oxide (TMPO) has been proposed as a reliable probe mol. to study the acid properties of solid acid catalysts, allowing the identification of distinct Bronsted and Lewis acid sites and the assessment of Bronsted acid strengths. Recently, doubts have been raised regarding the assignment of the 31P NMR resonances of TMPO-loaded zeolites. Here, it is shown that a judicious control of TMPO loading combined with two-dimensional 1H-31P HETCOR solid-state NMR, DFT, and ab initio mol. dynamics (AIMD)-based computational modeling provides an unprecedented atomistic description of the host-guest and guest-guest interactions of TMPO mols. confined within HZSM-5 mol.-sized voids. 31P NMR resonances usually assigned to TMPO mols. interacting with Bronsted sites of different acid strength arise instead from both changes in the probe mol. confinement effects at ZSM-5 channel system and the formation of protonated TMPO dimers. Moreover, DFT/AIMD shows that the 1H and 31P NMR chem. shifts strongly depend on the siting of the framework aluminum atoms. This work overhauls the current interpretation of NMR spectra, raising important concerns about the widely accepted use of probe mols. for studying acid sites in zeolites.
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