A theoretical investigation of 2D MAXY-JRES NMR spectroscopy of CDnCDm groups

Abstract

There exists a variety of multiple-pulse NMR experiments for spectral editing of complex molecules in solution. Maximum quantum correlation NMR (MAXY NMR) spectroscopy is one of the techniques for distinguishing CHn groups by editing (HNMR)-H-1 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 MAXYJRES NMR spectroscopy, which is the combination of MAXY NMR and homonuclear J-resolved NMR spectroscopy, is used. In this study, product operator description of 2D MAXY-JRES NMR spectroscopy is performed for ISnI'S-m' (I - I' = 1/2; S = S' = 1; n = 1, 2,3; m = 1, 2) multi-spin systems. Experimental suggestions are made and simulated spectra are presented for the 2D MAXY-JRES NMR experiment. Therefore, it is shown that 2D MAXY-JRES NMR spectroscopy can be used to distinguish CD, CD2 and CD3 groups from each other in CDnCDm groups.