Chemistry can be defined as the study of matter and the changes it undergoes. You¡¯ll sometimes hear it called the central science because it is the connection between physics and all the other sciences, starting with biology. 139-07-1, Name is N-Benzyl-N,N-dimethyldodecan-1-aminium chloride, molecular formula is , belongs to catalyst-ligand compound. In a document, author is Li, Zilong, Category: catalyst-ligand.
Comparison of the Reactivity and Structures for the Neutral and Cationic Bis(imino)pyridyl Iron and Cobalt Species by DFT Calculations
Density Functional Theory (DFT) method was adopted to investigate and compare the reaction mechanisms of ethylene polymerization catalyzed by neutral, cationic bis(imino)pyridyl (PDI) iron and cobalt derivatives. The electronic structure and the oxidation states of the metal center and the PDI ligand were analyzed by taking spin states, natural bond orbital (NBO) charge distribution, etc. into consideration, revealing that the reactivity is closely related to the valence electron numbers instead of the charge numbers. The neutral Co(0) had the lowest reactivity as it possessed the most electrons. During the formation of the cationic Co(+)/Fe(+), one electron was mainly lost from PDI ligand rather than the metal center while the metal center maintained +II valence state through the process. Moreover, a special unsymmetrically bidentate (NN)-N-boolean AND coordination manner was found to provide the deficient metal surroundings with 14e, which may initiate the reactivity of some unsymmetrical species with rich electrons. Finally, an anion [AlMe4](-) participating process was proposed to explain the presence of the experimentally observed LCo(+)B(C2H4). A special intermediate, Co(+)B(C2H4) [AlMe4](-) with Co in +I and absence of Co-C sigma bond, was obtained. These calculation results may provide fundamental information for further understanding and designing the ethylene polymerization catalysts.
Sometimes chemists are able to propose two or more mechanisms that are consistent with the available data. If a proposed mechanism predicts the wrong experimental rate law, however, the mechanism must be incorrect.Welcome to check out more blogs about 139-07-1, in my other articles. Category: catalyst-ligand.
Reference:
Metal catalyst and ligand design,
,Ligand Template Strategies for Catalyst Encapsulation – NCBI