A mechanistic density functional theory study of acetylene [2+2+2] cyclotrimerization to benzene catalyzed by Rh(I) half metallocenes is presented. The catalyst fragment contains a heteroaromatic ligand, that is, the 1,2-azaborolyl (Ab) or the 3a,7a-azaborindenyl (Abi) anions, which are isostructural and isoelectronic to the hydrocarbon cyclopentadienyl (Cp) and indenyl (Ind) anions, respective...

The deconvolution of the molecular weight distribution (MWD) polyolefins into Schultz–Flory most probable distributions has become standard method to identify number site types on multiple-site-type olefin polymerization catalysts such as Ziegler–Natta, Phillips, and some supported metallocenes. This been used quantify effect conditions catalyst formulations polyolefin MWD kinetics. Related met...

The molecular, electronic, bonding and photophysical properties of a series of inorganic metallocenes with the general formula {[Pt3(μ2-L)3(L')3]2(μ6-Tl)}(+) (L = CO, CH3CN, PH2, C6F5, or SO2 and L' = CO, PH3, CH3CN, C6F5) have been studied by means of DFT electronic structure calculations. The estimated Tl-cd distances between Tl(+) cations and the centroids (cd) of the trimetallic Pt3(μ2-L)3(...