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Conformational analysis by chemical shift simulation: structure of 1,4,11,14-tetraoxa[4.4]metacyclophane

✍ Scribed by Hajime Iwamoto; Yanyan Yang; Shuji Usui; Yoshimasa Fukazawa

Publisher
Elsevier Science
Year
2001
Tongue
French
Weight
90 KB
Volume
42
Category
Article
ISSN
0040-4039

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✦ Synopsis

Conformational analysis of 1,4,11,14-tetraoxa[4.4]

metacyclophane was carried out using a combination of the molecular mechanics calculation, analysis of the temperature dependent 1 H NMR signal change and the chemical shift simulation method. The molecular mechanics calculation with Amber* force-field gave the two structures, one is highly symmetric C 2v and the other is C i symmetric. The latter is identical to the structure found in the crystal. Both of the structures were confirmed by the chemical shift simulation.

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The configuration and conformation of th
The configuration and conformation of the tricyclo[4.4.1.12,5]dodecan-11-ols determined by 1H NMR spectroscopy using the shift reagent Eu(fod)3
✍ Timothy J. Mason πŸ“‚ Article πŸ“… 1981 πŸ› John Wiley and Sons 🌐 English βš– 275 KB

## Abstract The isomeric tricyclo[4.4.1.1^2,5^]dodecan‐11‐ols have been synthesized from the (6+4) cycloaddition product of tropone with cyclopentadiene. The configuration and conformation of each isomer was determined from the proton shift gradients induced in the olefinic proton signals in the ^1