ISSN:
1572-9001
Keywords:
X-ray analysis
;
cyclopropene derivatives
;
molecular orbital calculations
;
unimolecular isomerization
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The X-ray crystal structure of 1,2-dimethoxycarbonyl-3,3-dimethylcyclopropene (1) is reported and the geometry is contrasted to that of cyclopropene (2) and 3,3-dimethylcyclopropene (3). Ab initio and density functional theory calculations were carried out in order to examine the conformational preference of the ester groups (i.e., s-cis vs. s-trans) and to probe the thermal stability of 1 via a model compound, 1-methoxycarbonyl-3-methylcyclopropene. Experimental activation parameters for the unimolecular isomerization were measured and compared to an analogous dibenzoylcyclopropene derivative.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1023/A:1022039426948
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