Molecular mechanics (MM2) and conformational analysis of compounds with NCO units. Parametrization of the force field and anomeric effect

1991 ◽  
Vol 12 (1) ◽  
pp. 78-90 ◽  
Author(s):  
Berta Fernández ◽  
Miguel A. Ríos ◽  
Luís Carballeira
Keyword(s):  
Conformational Analysis ◽  
Force Field ◽  
Molecular Mechanics ◽  
Anomeric Effect

Synthèse, structure et études spectroscopiques RMN 1H et 13C de dérivés perhydrocyclododéca[b]furaniques

1991 ◽  
Vol 69 (3) ◽  
pp. 521-527 ◽  
Author(s):  
Michel Albrand ◽  
René Dolmazon ◽  
Patrick Pollet
Keyword(s):  
Conformational Analysis ◽  
Force Field ◽  
Key Words ◽  
Molecular Mechanics ◽  
Trans Isomer ◽  
Nmr Spectra ◽  
Synthetic Route ◽  
Force Field Calculations ◽  
Cis Isomer ◽  
C Nmr

A synthetic route to perhydrocyclododeca[b]furan-3-ols, perhydrocyclododeca[b]furan-3-ones, and perhydrocyclododeca[b]furan derivatives is described. Their configurations were determined. For the perhydrocyclododeca[b]furan-3-one and perhydrocyclododeca[b]furan pairs, the cis isomer was much less stable than the trans isomer. This agrees well with results from a conformational analysis, carried out by molecular mechanics. The 1H and l3C NMR spectra are reported. Key words: perhydrocyclododeca[b]furans, conformations, force field calculations, 1H and 13C NMR.

scholarly journals A molecular mechanics force field for conformational analysis of aliphatic acyclic amines

1990 ◽  
Vol 1 (6) ◽  
pp. 533-542 ◽  
Author(s):  
L A. E. Batista de Carvalho ◽  
J. J. C. Teixeira-Dias ◽  
R. Fausto
Keyword(s):  
Conformational Analysis ◽  
Force Field ◽  
Molecular Mechanics
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