Search results for "Spin-Spin Coupling"
showing 4 items of 4 documents
New concepts in multidentate ligand chemistry: effects of multidentarity on catalytic and spectroscopic properties of ferrocenyl polyphosphines.
2008
This tutorial review devoted to ligand chemistry deals with the design and properties of ferrocenyl polyphosphines, an original class of multidentate ligands. The development of a varied library of ferrocenyl tetra-, tri- and diphosphine ligands is reviewed. The multidentate nature of these species has led to unique spectroscopic and catalytic properties, in which the spatial proximity of phosphorus atoms is crucial. Regarding their catalytic applications, the key issues of catalyst longevity and ultralow catalyst loadings are discussed. Another part is concerned with fundamental advances gained in physical chemistry for structure elucidation by the study of the intriguing “through-space” N…
Quantum phase transitions for an integrable quantum Rabi-like model with two interacting qubits
2022
A two-interacting-qubit quantum Rabi-like model with vanishing transverse fields on the qubit pair is studied. Independently of the coupling regime, this model can be exactly and unitarily reduced to two independent single-spin quantum Rabi models, where the spin-spin coupling plays the role of the transverse field. This transformation and the analytical treatment of the single-spin quantum Rabi model provide the key to prove the integrability of our model. The existence of different first-order quantum phase transitions, characterized by discontinuous two-spin magnetization, mean photon number, and concurrence, is brought to light.
Through-space spin-spin coupling in acetylenic systems. Ab initio and DFT calculations
2003
Abstract: We have investigated, by means of ab initio and DFT calculations, the magnitude of through-space spin-spin couplings ( J CH and J HH ) in CH/π bonded van der Waals dimers involving acetylene, and in a structurally related covalent compound (4-ethynylphenanthrene). Within regions where the interaction is stabilizing J HH couplings are very small (< 0.1 Hz) for all complexes. In the acetylene-methane complex J CH is also very small, whereas in the acetylene-benzene complex and the acetylene dimer it shows a relatively large dependence on the tilt angle from the T-shaped arrangement, for which the smallest values are calculated, to a parallel slipped arrangement where J CH is ca. 0.5…
Tridentate C–I⋯O−–N+ halogen bonds
2017
The X-ray structures of the first co-crystals where the three oxygen lone pairs in N-oxides are fully utilized for tridentate C–I⋯O−–N+ halogen bonding with 1,ω-diiodoperfluoroalkanes are reported, studied computationally, and compared with the corresponding silver(I) N-oxide complexes. peerReviewed