A quantum-chemical study of the structures of symmetric 3d metal sandwich complexes with
benzene and cyclopentadienyl ligands has been carried out within the framework of the …

Although transition metal sandwich complexes have now been known for more than 25
years1), it is probably true to say that our understanding of the essential nature of the metal …

Theoretical methods show that the lowest energy bis (butadiene) metal structures (C4H6)
2M (M= Ti to Ni) have a perpendicular relative orientation of the two butadiene ligands …

The low lying electronic states of 3d transition-metal-benzene complexes MBz (with M= Sc⁠,
V, and Ni) have been investigated by performing complete active space self-consistent field …

The structures, stabilities, and energy characteristics of simple and multi-decker binuclear
sandwich compounds of alkali and alkaline-earth metals with cyclobutadiene …

Complete ligand field calculations, including spin-orbit coupling, have been carried out for
bent d 1 metallocene complexes,[M (Cp) 2 L n](Cp= η 5-cyclopentadienyl, n= 1 or 2), in C 2v …

DFT calculations have been performed on a series of heterobimetallic compounds of the
type [MCp][M′ Cp](Ind),[M (CO) 3][M′(CO) 3](Ind) and [M (CO) 2][M′(CO) 3](Ind)(Ind …

The band structures of 11 one-dimensional (ID) poly-decker sandwich compounds with
different transition metal centers M (M= Mn, Fe, Co, Ni, Cu, Zn) and a variety of …

The Thouless instability conditions in the poly‐decker sandwich compounds 1–8 have been
investigated by means of semiempirical INDO calculations. Hartree‐Fock (HF) fluctuations of …

Three 18-electron complexes of the type [CpFeII (η6-C6Me6)]+ containing an amido, an
ester, and a thioester group directly attached to the Cp ring were synthesized and reduced to …