Search results for "Transition metal atoms"
showing 2 items of 2 documents
Computational strategies to model the interaction and the reactivity of biologically-relevant transition metal complexes
2022
Abstract Transition metal atoms possess the unique capacity to induce significant changes in the electronic structure of their ligands, often culminating in substantial modification of their chemical behavior, and this ability explains well their evolutionary incorporation into the living matter. Exactly this complexity of metal atom behaviours on the electronic level is the reason of various quantum chemistry strategies have been developed for their description. On the other hand, the application of quantum chemistry methodologies to gain a comprehensive understanding of the interaction between metal and biological matter, can only be approached through adequate modelling of the chemical p…
Kompleksy metali przejściowych z zasadami Lewisa jako prekursory katalizatorów polimeryzacji olefin. Cz. I. Postęp w komputerowym modelowaniu procesu…
2001
A review with 35 references covering molecular modeling in coordination polymerization over homogeneous and heterogeneous Ziegler-Natta catalysts. The study includes supports, cocatalysts, Lewis bases and solvents. Recent progress in elucidating the mechanisrn of elementary polymerization steps is presented against the background of rapidly deveIoping computational methods and available computational power. Theoretical studies on polymerization mcchanisms and structure of active centers are described (egns. 1-4). Authors own calculations are used to compare [MtC14(THF)2] complex-based (Mt = Ti, Hf or Zr) heterogeneous catalysts. The geometrical characteristics of precursors is presented (Ta…