195Pt NMR together with DFT calculations and MD simulations, offer a powerful toolkit with which to probe the hydration shells of the [PtCl6]2- anions, which may lead to a more profound understanding of the solute-solvent interactions of such complexes.

Scoring permutations of experimental chemical shift deviations and DFT/GIAO calculated deviations of isotropic shieldings for sets of four diastereomers can help to assign their relative configurations. This method was exercised on a set of diastereomeric Cinchona alkaloid derivatives, where 13C NMR data always identified the proper configuration. The presented approach is also an attempt to qu...

Alkenes have been discovered to be chelating groups to Zn(II), enforcing highly stereoselective additions of organozincs to β,γ-unsaturated ketones. 1H NMR studies and DFT calculations provide support for this surprising chelation mode. The results expand the range of coordinating groups for chelation-controlled carbonyl additions from heteroatom Lewis bases to simple C-C double bonds, broadeni...

The first atropisomeric phosphinine was designed and prepared by introducing substituents into specific positions of the heterocyclic framework; the presence of axial chirality was predicted by means of DFT calculations and experimentally verified by chiral HPLC analysis, derivatization experiments as well as temperature dependent 31P{1H} NMR spectroscopy.

Reaction of the hydrogenheptaphosphide dianion, [HP(7)](2-), with one equivalent of bis(2,6-diisopropylphenyl)carbodiimide yielded the exo-functionalized cluster [P(7)C(NDipp)(NHDipp)](2-) (Dipp = 2,6-diisopropylphenyl). This species was characterized by single crystal X-ray diffraction, multielement NMR spectroscopy and electrospray mass-spectrometry. DFT calculations on the dianion were also ...

Stereoisomerization and the unprecedented phenomenon of metal translocation in the absence of redox processes were probed in two inherently chiral bimetallic [2]catenanes by using a combination of variable-temperature (1)H NMR and CD spectroscopies, X-ray crystallography, and DFT calculations.

A new tetrathiafulvalene-salphen uranyl complex has been prepared. The system was designed to study the electronic coupling between actinides and a redox active ligand framework. Theoretical and experimental methods--including DFT calculations, single crystal X-ray analysis, cyclic voltammetry, NMR and IR spectroscopies--were used to characterize this new uranyl complex.

The acetate ligand exchange with free acetic acid in [Zr 6 O 4 (OH) (O 2 CCH 3 ) 12 ] , used as a model of crosslink migration ]-based coordination vitrimers, has been thoroughly investigated by dynamic 1 H NMR and DFT calculations.

Guest(metal)-zeolite interactions in a two component heterogeneous catalyst have been investigated by high-field and high-speed (27)Al MAS NMR, and two-dimensional (27)Al MQ MAS NMR experiments as well as ab initio DFT methods. It was established that strong interactions between guest and zeolite occur in a metal/zeolite system, with the metal anchored to the tetrahedral aluminum framework site...

We present a solid-state NMR study of H2 molecules confined inside the cavity of C70 fullerene cages over a wide range of temperatures (300 K to 4 K). The proton NMR spectra are consistent with a model in which the dipole-dipole coupling between the ortho-H2 protons is averaged over the rotational/translational states of the confined quantum rotor, with an additional chemical shift anisotropy δ...