Abstract
Organophosphorus compounds are a wide and diverse class of chemicals playing a crucial role in living organisms. This aspect has been often investigated using nuclear magnetic resonance (NMR), which provides information about molecular structure and function. In this paper, we report the results of theoretical and experimental studies on basic organophosphorus compounds using zero-field NMR, where spin dynamics are investigated in the absence of a magnetic field with the dominant heteronuclear J-coupling. We demonstrate that the zero-field NMR enables distinguishing the chemicals owing to their unique electronic environment even though their spin systems have the same alphabetic designation. Such information can be obtained just in a single measurement, while amplitudes and widths of observed low-field NMR resonances enable the study of processes affecting spin dynamics. An excellent agreement between simulations and measurements of the spectra, particularly in the largest frequency J-couplings range ever reported in zero-field NMR, is demonstrated.
Highlights
Organophosphorus compounds are a wide and diverse class of chemicals playing a crucial role in living organisms
I n recent years, zero-field nuclear magnetic resonance (NMR) has been demonstrated as an alternative NMR modality enabling identification, characterization, and quantification of molecular structures, through observation of unique J-coupling information.[1−6] The basic principle of zero-field NMR spectroscopy is access to indirect spin−spin interactions (J-coupling) due to a vanishing Zeeman interaction in the absence of an applied magnetic field,[7,8] and averaged out direct spin−spin couplings occurring in isotropic liquids.[9]
J-coupling, yielding useful information about the electronic structure and conformation of molecules, zero-field NMR can be used for chemical analysis and fingerprinting.[2,3]
Summary
Organophosphorus compounds are a wide and diverse class of chemicals playing a crucial role in living organisms. Methods of interpretation of zero-field NMR spectra were introduced in a few studies.[3,4,10] In a simple XAn nuclear spin system, composed of a heteronucleus X and a set of n magnetically equivalent nuclei A, the total nuclear spin
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