Document Detail

Conformations of large cycloalkanes: cyclooctadecane, cyclononadecane and cycloicosane.
MedLine Citation:
PMID:  8473915     Owner:  NLM     Status:  MEDLINE    
The conformations of cyclooctadecane, cyclononadecane, and cycloicosane were generated by a stochastic program that works in conjunction with MM2. The shapes of the rings are analyzed in terms of previous work by Dale and others, and in terms of distributions of energies, torsion angle distributions, and torsion angle sequences. A new shape element called the 'nick' has been discovered, and it seems to be increasingly important with 18-membered and larger rings. Previously suggested relationships between ring size and energy distribution were observed, and a geometrical explanation is provided for the relative distributions of stable conformations in 16-, 18-, and 20-membered rings.
A V Shah; D P Dolata
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't    
Journal Detail:
Title:  Journal of computer-aided molecular design     Volume:  7     ISSN:  0920-654X     ISO Abbreviation:  J. Comput. Aided Mol. Des.     Publication Date:  1993 Feb 
Date Detail:
Created Date:  1993-05-20     Completed Date:  1993-05-20     Revised Date:  2006-11-15    
Medline Journal Info:
Nlm Unique ID:  8710425     Medline TA:  J Comput Aided Mol Des     Country:  NETHERLANDS    
Other Details:
Languages:  eng     Pagination:  103-24     Citation Subset:  IM    
Department of Chemistry, University of Arizona, Tucson 85721.
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MeSH Terms
Cycloparaffins / chemistry*
Models, Chemical
Molecular Conformation
Reg. No./Substance:

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