2D MAXY-JRES NMR spectroscopy of $CH_n CH_m (CA_n CX_m)$ groups: Product operator theory and simulation

Abstract

There exist a variety of multi-pulse NMR experiments for spectral editing of complex molecules in solution. Maximum quantum correlation NMR spectroscopy (MAXY NMR) is one of the techniques for distinguishing $CH_n$ groups by editing $^1H NMR$ spectra. Spectral assignments of 2D homonuclear J-resolved NMR spectroscopy become too difficult, due to complex overlapping spectra. In order to overcome this problem a new technique called 2D MAXY-JRES NMR spectroscopy, which is the combination of MAXY NMR and homonuclear J-resolved NMR spectroscopy techniques, is used. In this study, product operator theory of 2D MAXY-JRES NMR spectroscopy is performed for $IS_n I'S'_m$ (I = I' = S = S' = 1\2; n = 1, 2; m = 1,2,3) multi-spin systems. By using obtained theoretical results, simulated spectra of 2D MAXY-JRES NMR spectroscopy are presented for several $CH_n CH_m (CA_n CX_m)$ groups.

There exist a variety of multi-pulse NMR experiments for spectral editing of complex molecules in solution. Maximum quantum correlation NMR spectroscopy (MAXY NMR) is one of the techniques for distinguishing $CH_n$ groups by editing $^1H NMR$ spectra. Spectral assignments of 2D homonuclear J-resolved NMR spectroscopy become too difficult, due to complex overlapping spectra. In order to overcome this problem a new technique called 2D MAXY-JRES NMR spectroscopy, which is the combination of MAXY NMR and homonuclear J-resolved NMR spectroscopy techniques, is used. In this study, product operator theory of 2D MAXY-JRES NMR spectroscopy is performed for $IS_n I'S'_m$ (I = I' = S = S' = 1\2; n = 1, 2; m = 1,2,3) multi-spin systems. By using obtained theoretical results, simulated spectra of 2D MAXY-JRES NMR spectroscopy are presented for several $CH_n CH_m (CA_n CX_m)$ groups.