Study on conformations of n‐alkanes in urea inclusion compounds using CH dipolar switching‐angle sample spinning nuclear magnetic resonance and MM2 molecular mechanics calculations

1989 ◽  
Vol 90 (6) ◽  
pp. 3356-3362 ◽  
Author(s):  
Fumio Imashiro ◽  
Daisuke Kuwahara ◽  
Toshihito Nakai ◽  
Takehiko Terao
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Molecular Mechanics ◽  
Inclusion Compounds ◽  
Molecular Mechanics Calculations ◽  
Urea Inclusion Compounds ◽  
Urea Inclusion ◽  
Nuclear Magnetic

13C nuclear magnetic resonance studies. 81. Conformational inversion barriers of some cis-decalins determined by 13C nuclear magnetic resonance

1979 ◽  
Vol 57 (7) ◽  
pp. 803-806 ◽  
Author(s):  
Lois M. Browne ◽  
R. E. Klinck ◽  
J. B. Stothers
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Molecular Mechanics ◽  
Thermodynamic Parameters ◽  
Rate Data ◽  
Molecular Mechanics Calculations ◽  
Magnetic Resonance Studies ◽  
13C Nuclear Magnetic Resonance ◽  
Nuclear Magnetic

The 13Cmr spectra of 5β,10β-dimethyldecalin, 10β-decal-5β-ol, and 10β-methyldecal-5β-ol have been examined as a function of temperature to determine the barriers to conformational inversion. Lineshape fitting was employed to extract rate data from which the thermodynamic parameters governing the inversion processes were extracted. Comparison of these results with those obtained by molecular mechanics calculations indicates that the barrier for chair-twist to twist-twist interconversion dominates the conformational inversion profile.

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