P. Diehl, J. Vogt
Dec 1, 1976
Citations
0
Influential Citations
21
Citations
Journal
Magnetic Resonance in Chemistry
Abstract
The capabilities of a novel computer program for the ‘automatic analysis of n.m.r. spectra’ [J. Magn. Reson.19, 67 (1975)] are demonstrated in the analysis of the experimental spectra of oriented 2,4-dichlorobenzaldehyde and 2-chlorobenzaldehyde. In both cases solutions are found by starting from parameters which do not allow a line assignment. The fitting procedure is described in detail and the conclusion is reached that the program is a typical search program which is able to find, fully automatically, parameters which are unknown in principle. However, for reasons of efficiency, a certain amount of interaction between the computer and the spectroscopist is desirable. The structural results indicate that in both molecules, which are assumed to be planar, the O-trans-configuration vastly predominates and that the benzene rings are considerably distorted.