X-ray Crystal Structures, Molecular Mechanics Calculations, and Calculations of the Nonlinear Polarizabilities (β and γ) of Dicyanovinylbenzene and Its Methoxy Derivatives, and Comparison with Experimental Values of β

1997 ◽  
Vol 101 (15) ◽  
pp. 2770-2781 ◽  
Author(s):  
Mikhael Yu. Antipin ◽  
Thomas A. Barr ◽  
Beatriz H. Cardelino ◽  
Ronald D. Clark ◽  
Craig E. Moore ◽  
...  
Keyword(s):  
Molecular Mechanics ◽  
Crystal Structures ◽  
Molecular Mechanics Calculations ◽  
X Ray ◽  
Experimental Values

The conformational preference and barrier to internal rotation of an equatorial 3,5-dichlorophenyl group by the J method. Derivatives of cyclohexane, 1,3-dithiane, 1,3-dioxane, and 1,3-dioxolane

1979 ◽  
Vol 57 (3) ◽  
pp. 355-359 ◽  
Author(s):  
Ted Schaefer ◽  
Walter Niemczura ◽  
Werner Danchura
Keyword(s):  
Magnetic Resonance ◽  
Molecular Mechanics ◽  
Internal Rotation ◽  
Phenyl Ring ◽  
Proton Magnetic Resonance ◽  
Conformational Preference ◽  
Molecular Mechanics Calculations ◽  
X Ray ◽  
Carbon Carbon Bond ◽  
Derivatives Of

We report the preparation and the analysis of the phenyl ring proton magnetic resonance spectra of 3,5-dichlorophenylcyclohexane and of the 2-(3,5-dichlorophenyl) derivatives of 1,3-dioxane, 1,3-dithiane, and 1,3-dioxolane. With the exception of the dioxolanes these compounds exist predominantly as the equatorial isomers. The J method is used to show that the phenyl moiety prefers the conformation in which the α C—H bond lies in the phenyl plane. The predominantly twofold barriers to rotation about the carbon–carbon bond between the two ring systems are 2.0 ± 0.3, 0.4 ± 0.2, 2.2 ± 0.3, 0.85 ± 0.3 kcal/mol for these compounds, in the order given above. The low value for the barrier in the 1,3-dioxane derivative agrees reasonably well with molecular mechanics calculations and with the results of calorimetric and X-ray studies on equatorial 2-phenyl-1,3-dioxane.

Conformational studies of muscarone analogs: x-ray analysis and molecular mechanics calculations

1992 ◽  
Vol 35 (2) ◽  
pp. 305-309 ◽  
Author(s):  
Patrick J. Carroll ◽  
Marco De Amici ◽  
Carlo De Micheli ◽  
Lucio Toma
Keyword(s):  
Molecular Mechanics ◽  
Molecular Mechanics Calculations ◽  
Conformational Studies ◽  
X Ray
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