The first examples of complexes between a 4-membered amidinato-Group 13 metal(III) heterocycle and a transition metal fragment are formed in salt elimination reactions between Na[CpFe(CO)2] and [MX2(amid)], M=Al, Ga or In; X=Cl or Br; amid-=[(RN)2CBut]-; R=Pri or cyclohexyl (Cy). The formed complexes, [CpFe(CO)2M(X)(amid)] (4 examples) have been crystallographically characterised and subject to...

The scope of this review is to provide a brief overview of the chemical applications carried out by local pair natural orbital coupled-electron pair and coupled-cluster methods. Benchmark tests reveal that these methods reproduce, with excellent accuracy, their canonical counterparts. At the same time, the speed up achieved by exploiting the locality of the electron correlation permits us to ta...

We report the dynamic nuclear polarization of (1)H spins in magic-angle-spinning spectra recorded at 5 T and 84 K via the solid effect using Mn(2+) and Gd(3+) complexes as polarizing agents. We show that the magnitude of the enhancements can be directly related to the effective line width of the central (m(S) = -1/2 → +1/2) EPR transition. Using a Gd(3+) complex with a narrow central transition...

A facile alkenylation of quinazolines with unactivated terminal alkynes has been achieved in the presence of KOtBu without the aid of any transition metal catalysts. The reaction is carried out under very mild conditions and shows a high stereoselectivity. A possible radical-based mechanism is also explored.

We report a class of ligands that are candidates to construct metal-organic frameworks with long-range magnetic order between transition metal centres. Direct quantum chemical calculations predict Néel temperatures exceeding 100 K for the case of Mn.

This communication reports an asymmetric charge transport with a large rectification ratio and finely featured NDR (negative differential resistance) by d-orbitals of a neutral ruthenium(ii) complex with a C(2) axis of symmetry.

Transition metal-exchanged polymer resin beads have been used as a heterogeneous controlled-release source of metal cations in high yielding, phase pure solvothermal syntheses of novel transition metal-organic frameworks.

We present a density-functional theory trend study addressing the incorporation of oxygen into the basal plane of the late 4d transition metals (TMs) from Ru to Ag. Occupation of subsurface sites is always connected with a significant distortion of the host lattice, rendering it initially less favorable than on-surface chemisorption. Penetration starts only after a critical coverage theta(c), w...