Interaction of Highly Reactive Molecules C۴H۴, C(CH۲)۳ and (C۳H۳)- with Ƞ۵-Cyclopentadienyl Metal Complexes (Ƞ۵-C۵H۵)M. A Theoretical Study

Delocalized ʌ hydrocarbyl ligands cyclobutadiene, C۴H۴, (Cb), trimethylenemethane, C(CH۲)۳, (TMM), and cyclopropenyl (C۳H۳) belong to the fundamentally important species that for a long time have been considered as prototypical reactive intermediates which are too unstable to isolate under usual experimental conditions. A common feature for these reactive intermediates is that coordinated forms of them behave as if they are aromatic species, although they do not satisfy the simple Hückel criterion for aromaticity (۴n+۲ ʌ electron) in their free state.The purpose of this study is the elucidation of bonding interaction between this group of ligands and a selected series of Ș۵ cyclopentadienyl metal complexes (Ș۵ C۵H۵)M with M=Co, Rh, in complexes CpM Cb, CpM TMM, and [CpM C۳H۳] .

کلیدواژه ها:

Energy decomposition analysis (EDA) ، Natural orbitals for chemical valence (NOCV) ، Trimethylenemethane (TMM) ، Sandwich complexes