Computed Properties of C18H28ClRu. The reaction of aromatic heterocyclic molecules with protons is called protonation. Aromatic heterocycles are more basic than benzene due to the participation of heteroatoms. Compound: Chloro(1,5-cyclooctadiene)(pentamethylcyclopentadienyl)ruthenium, is researched, Molecular C18H28ClRu, CAS is 92390-26-6, about Remote Substituent Effects in Ruthenium-Catalyzed [2+2] Cycloadditions: An Experimental and Theoretical Study. Author is Liu, Peng; Jordan, Robert W.; Kibbee, Steven P.; Goddard, John D.; Tam, William.
The effects of a remote substituent on the regioselectivity of ruthenium-catalyzed [2+2] cycloadditions of 2-substituted norbornenes with alkynes have been investigated exptl. and theor. using d. functional theory. Most of the cycloadditions occurred smoothly at room temperature, giving the exo cycloadducts in excellent yields. Regioselectivities of 1.2:1 to 15:1 were observed with various substituents on the C-2 position of the norbornenes. Exo-C-2-substituents usually showed greater remote substituent effects on the regioselectivities of the cycloadditions than the corresponding endo-C-2-substituents. The regioselectivity of the cycloadditions with C-2 substituents containing an exocyclic double bond (sp2 hybridized carbon at C-2) are much higher than the cycloadditions with the exo and endo 2-substituted norbornenes. Theor. studies predicted the same trends as experiment and matched the exptl. product ratios well. The nature of the regioselectivity in this reaction is discussed. Different strengths of the π(C5-C6)→π*(C2-Y) or π(C5-C6)→σ*(C2-Y) orbital interactions in 2-substituted norbornenes result in different degrees of C5-C6 double bond polarization. Stronger C5-C6 polarization will increase the difference in the activation energies between the major and minor pathways and thus lead to greater regioselectivities.
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Reference:
Chapter 1 An introduction to palladium catalysis,
Palladium/carbon catalyst regeneration and mechanical application method