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 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, is used. In this study, product operator description of 2D MAXY-JRES NMR spectroscopy is performed for ISnI’S’ m (I = I’ = ½ ; 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.