6533b7d9fe1ef96bd126c2ac

RESEARCH PRODUCT

DFT analysis of titanium complexes with oxygen-containing bidentate ligands

Krzysztof SzczegotZygmunt Flisak

subject

DenticityLewis baseChemistryStereochemistryProcess Chemistry and TechnologyZiegler–Natta catalystBinding energychemistry.chemical_elementDFTCatalysisCatalysisCrystallographychemistry.chemical_compoundOlefin polymerisationAtomDonor numberAlkoxideLewis acids and basesPhysical and Theoretical ChemistryTitanium

description

Strength of the TiO co-ordinate bond in several titanium complexes with bidentate ligands has been investigated by means of DFT. Mutual interaction of particular donors and their influence on Lewis acidity of the central atom have also been studied. The energy of ligand binding ranges from −19 to −454 kJ/mol, depending on the kind of donors. Calculations confirm that a strong donor, alkoxide anion, co-ordinatively saturates the titanium and makes binding of new ligands less exoenergetic. On the contrary, two oxygen atoms of similar donor number do not have much influence on each other. Strength of the TiO bonds in titanium complexes with certain oxygen-containing bidentate ligands has been investigated by means of DFT. Formation of complexes with monodentate dangling ligands has also been discussed.

yearjournalcountryeditionlanguage
2003-10-01Journal of Molecular Catalysis A-Chemical
10.1016/s1381-1169(03)00455-2https://www.sciencedirect.com/science/article/pii/S1381116903004552