ISSN:
0749-1581
Keywords:
1H NMR
;
13C NMR
;
Molecular mechanics
;
Molecular orbital modelling
;
Conformational analysis
;
(E)-cyclodec-5-enone
;
Chemistry
;
Analytical Chemistry and Spectroscopy
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The 1H and 13C NMR spectra of (E)-cyclodec-5-enone and its 2- and 10-methyl analogs were determined. The 1H NMR spectrum of the former was determined over the temperature range -60 to 20°C. Information from the 2-D INADEQUATE spectrum of the parent compound was combined with that derived from the homonuclear and heteronuclear correlation spectra to assign the olefinic proton at C-6. In all three proton spectra, this was the only set of resonances sufficiently well defined to allow conformational information to be deduced. Molecular modeling by molecular mechanics, semi-empirical and ab initio molecular orbital methods were used to predict conformational preferences. These results were then compared with the NMR data.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/mrc.1260311012
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