85125-33-3

Upstream product

• 18339-91-8 1-chloro-1-silacyclohexane 
• 100-58-3 phenylmagnesium bromide 
• 29442-43-1 1‐phenyl‐1‐chloro‐1‐silacyclohexane 
• 111-24-0 1,5-dibromo-pentane 
• 98-13-5 Phenyltrichlorosilane 

Downstream Products

• 18339-91-8 1-chloro-1-silacyclohexane 
• 18753-38-3 (1,1'-phenyl-1,1'-silacyclohex-1-yl)disiloxane 
• 29442-43-1 1‐phenyl‐1‐chloro‐1‐silacyclohexane 
• 85086-35-7 Mn(CO)5(C₅H₁₀SiC₆H₅) 
• 85086-31-3 Co(CO)4(C₅H₁₀SiC₆H₅) 
• 85086-18-6 (Ru(CO)4(C₅H₁₀SiC₆H₅))2 
• 85086-19-7 Os(CO)4(C₅H₁₀SiC₆H₅)2 

Relevant academic research and scientific papers

Conformational properties of 1-halogenated-1-silacyclohexanes, C 5H10SiHX (X = Cl, Br, I): Gas electron diffraction, low-temperature NMR, temperature-dependent Raman spectroscopy, and quantum-chemical calculations

The molecular structures of axial and equatorial conformers of cyclo-C 5H10SiHX (X = Cl, Br, I) as well as the thermodynamic equilibrium between these species was investigated by means of gas electron diffraction, dynamic nuclear magnetic resonance, temperature-dependent Raman spectroscopy, and quantum-chemical calculations applying CCSD(T), MP2, and DFT methods. According to the experimental and calculated results, all three compounds exist as a mixture of two chair conformers of the six-membered ring. The two chair forms of Cs symmetry differ in the axial or equatorial position of the X atom. In all cases, the axial conformer is preferred over the equatorial one. When the experimental uncertainties are taken into account, all of the experimental and theoretical results for the conformational energy (Eaxial - Eequatorial) fit into a remarkably narrow range of -0.50 ± 0.15 kcal mol-1. It was found by NBO analysis that the axial conformers are unfavorable in terms of steric energy and conjugation effects and that they are stabilized mainly by electrostatic interactions. The conformational energies for C6H11X and cyclo-C 5H10SiHX (X = F, Cl, Br, I, At) were compared using CCSD(T) calculations. In both series, fluorine is predicted to have a lower conformational preference (cyclohexane equatorial, silacyclohexane axial) than Cl, Br, and I. It is predicted that astatine would behave very similarly to Cl, Br, and I within each series.

Conformational preferences of Si-Ph,H and Si-Ph,Me silacyclohexanes and 1,3-thiasilacyclohexanes. Additivity of conformational energies in 1,1-disubstituted heterocyclohexanes

The conformational equilibria of 1-phenyl-1-silacyclohexane 1, 3-phenyl-1,3-thiasilacyclohexane 2, 1-methyl-1-phenyl-1-silacyclohexane 3, and 3-methyl-3-phenyl-1,3-thiasilacyclohexane 4 have been studied for the first time by low temperature 13