Premium
Fast 1 H– 13 C correlation data for use in automatic structure confirmation of small organic compounds
Author(s) -
Dunn Adrian J.,
Sidebottom Philip J.
Publication year - 2005
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1517
Subject(s) - chemistry , correlation , carbon 13 nmr , computational chemistry , organic chemistry , mathematics , geometry
Abstract A method of speeding up the acquisition of 1 H– 13 C correlation data has been developed. It is applicable in situations where the experiment time is determined by the need to sample the second dimension adequately rather than by signal‐to‐noise ratio requirements. Two spectra with different, reduced, 13 C sweep widths are measured, time being saved by reducing the number of increments in line with the reduction in the sweep width. Rules are presented for the selection of the two reduced sweep widths so that the correct 13 C chemical shifts can be easily and unambiguously calculated. The benefits and limitations of this approach, in the context of the structure confirmation of small (MW ≤ 450) organic compounds, is discussed. The use of a third spectrum to resolve problems that may be encountered when proton signals overlap is demonstrated. Copyright © 2004 John Wiley & Sons, Ltd.