Title of article
Conformational analysis by chemical shift simulation: structure of 1,4,11,14-tetraoxa[4.4]metacyclophane
Author/Authors
Iwamoto، نويسنده , , Hajime and Yang، نويسنده , , Yanyan and Usui، نويسنده , , Shuji and Fukazawa، نويسنده , , Yoshimasa، نويسنده ,
Issue Information
هفته نامه با شماره پیاپی سال 2001
Pages
3
From page
49
To page
51
Abstract
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 1H 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 C2v and the other is Ci symmetric. The latter is identical to the structure found in the crystal. Both of the structures were confirmed by the chemical shift simulation.
Keywords
Temperature dependent NMR , conformational analysis , molecular modeling , chemical shift simulation
Journal title
Tetrahedron Letters
Serial Year
2001
Journal title
Tetrahedron Letters
Record number
1640888
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