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

Authors
Iwamoto, H Yang, YY Usui, S Fukazawa, Y
Citation
H. Iwamoto et al., Conformational analysis by chemical shift simulation: structure of 1,4,11,14-tetraoxa[4.4]metacyclophane, TETRAHEDR L, 42(1), 2001, pp. 49-51
Citations number
25
Categorie Soggetti
Chemistry & Analysis","Organic Chemistry/Polymer Science
Journal title
TETRAHEDRON LETTERS
ISSN journal
00404039 → ACNP
Volume
42
Issue
1
Year of publication
2001
Pages
49 - 51
Database
ISI
SICI code
0040-4039(20010101)42:1<49:CABCSS>2.0.ZU;2-W
Abstract
Conformational analysis of 1,4,11,14-tetraoxa[4.4]metacyclophane was carrie d out using a combination of the molecular mechanics calculation, analysis of the temperature dependent H-1 NMR signal change and the chemical shift s imulation method. The molecular mechanics calculation with Amber* force-fie ld 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. ( C) 2000 Elsevier Science Ltd. All rights reserved.