Fourier component analysis of internal rotation in β-carbofunctional derivatives of group IVb elements

1980 ◽  
Vol 45 (12) ◽  
pp. 3510-3517 ◽  
Author(s):  
Luboš Dejmek ◽  
Robert Ponec ◽  
Václav Chvalovský
Keyword(s):  
Fourier Analysis ◽  
Internal Rotation ◽  
Component Analysis ◽  
Fourier Component ◽  
Intramolecular Interactions ◽  
Derivatives Of ◽  
Potential Curves

Fourier analysis of potential curves of internal rotation around C-X and C-C bonds of β-carbofunctional derivatives of the type H3M(CH2)2X (M = X, Si, Ge; X = NH2, OH, F) has been performed and the nature of intramolecular interactions in these compounds is discussed.

Fourier component analysis of intramolecular interactions in α-carbofunctional silanes

1979 ◽  
Vol 44 (5) ◽  
pp. 1434-1439 ◽  
Author(s):  
Robert Ponec ◽  
Luboš Dejmek ◽  
Václav Chvalovský
Keyword(s):  
Fourier Analysis ◽  
Internal Rotation ◽  
Component Analysis ◽  
Fourier Component ◽  
Intramolecular Interactions ◽  
Organosilicon Compounds ◽  
Orbital Correlation ◽  
Potential Curves

Fourier analysis of potential curves of internal rotation around the C-X bond in α-carbofunctional organosilicon compounds of the type Y-CH2-X (X = NH2, OH; Y = SiH3, Si(CH3)3) has been used to study the character of intramolecular interactions in relation to the mechanism of the so-called α-effect. The results obtained are in accordance with previous conclusions based on the analysis of orbital correlation diagrams.

Fourier components analysis of internal rotation in carbofunctional derivatives of group iv b elements

1980 ◽  
Vol 45 (11) ◽  
pp. 2895-2902 ◽  
Author(s):  
Robert Ponec ◽  
Luboš Dejmek ◽  
Václav Chvalovský
Keyword(s):  
Internal Rotation ◽  
Molecular Conformation ◽  
Component Analysis ◽  
Group Iv ◽  
Fourier Component ◽  
Intramolecular Interactions ◽  
Electronic Effects ◽  
Functional Derivatives ◽  
Components Analysis ◽  
Derivatives Of

On the basis of Fourier component analysis of internal rotation around the C-X bond in α- and β-functional derivatives of the type Y-(CH2)n-X (X = NH2, OH; Y = CH3, SiH3, GeH3; n = 1, 2) the nature of intramolecular interactions in these compounds was analysed. Electronic effects of polarisable silyl and germyl groups were found to be dramatically influenced by the molecular conformation.

Protonation-induced variability of electronic effects of silyl and germyl substituents in α-carbofunctional derivatives

1980 ◽  
Vol 45 (12) ◽  
pp. 3518-3524 ◽  
Author(s):  
Luboš Dejmek ◽  
Robert Ponec ◽  
Václav Chvalovský
Keyword(s):  
Fourier Analysis ◽  
Internal Rotation ◽  
Electronic Effects ◽  
Rotation Curves ◽  
Derivatives Of ◽  
Methyl Silyl

On the basis of Fourier analysis of internal rotation curves for α-carbofunctional derivatives of Group IVb elements the effect of protonation of parent molecules on the nature of electronic effects of methyl, silyl and germyl substituents is discussed.

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.

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