We present nuclear spin–rotation constants, absolute nuclear magnetic resonance (NMR) shielding constants, and shielding spans of all the nuclei in 175LuX and 197AuX (X = 19F, 35Cl, 79Br, 127I), calculated using coupled-cluster singles-and-doubles with a perturbative triples (CCSD(T)) correction theory, four-component relativistic density functional theory (relativistic DFT), and non-relativistic DFT. ...

Density-functional theory and symmetry-adapted perturbation theory calculations on complexes of the enantiomers of CHFClBr with the most stable isomer of C₈₂-3 fullerene show that despite the guests being too large for the host cage, they are nevertheless stabilized by electrostatic interactions. The complexation leads to considerable strain on the cage and the guests accompanied by ...

We report the structures and properties of the cyanide complexes of three superheavy elements (darmstadtium, roentgenium, and copernicium) studied using two‐ and four‐component relativistic methodologies. The electronic and structural properties of these complexes are compared to the corresponding complexes of platinum, gold, and mercury. The results indicate that these superheavy elements form ...

We present an implementation of the nuclear spin–rotation (SR) constants based on the relativistic four-component Dirac–Coulomb Hamiltonian. This formalism has been implemented in the framework of the Hartree–Fock and Kohn–Sham theory, allowing assessment of both pure and hybrid exchange–correlation functionals. In the density-functional theory (DFT) implementation of the response equations, a ...

An absolute shielding scale is proposed for ²⁰⁷Pb nuclear magnetic resonance (NMR) spectroscopy. It is based on ab initio calculations performed on an isolated tetramethyllead Pb(CH₃)₄ molecule and the assignment of the experimental resonance frequency from the gas-phase NMR spectra of Pb(CH₃)₄, extrapolated to zero density of the buffer gas to ...

Relativistic and nonrelativistic density functional theory calculations were used to investigate rare or nonexistent ruthenium and osmium analogues of nitrosylhemes. Strong ligand field effects and, to a lesser degree, relativistic effects were found to destabilize {RuNO}⁷ porphyrins relative to their {FeNO}⁷ analogues. Substantially stronger relativistic effects account for ...

In this Frontiers article, we highlight how state-of-the-art density functional theory calculations can contribute to the field of homogeneous photoredox catalysis. We discuss challenges in the fields and potential solutions to be found at the interface between theory and experiment. The exciting opportunities and insights that can arise through such an interdisciplinary approach are highlighted.

The nuclear spin-rotation (NSR) and absolute nuclear magnetic resonance (NMR) shielding tensors of the nuclei in the series of X⁷⁷Se and X¹²⁵Te (X = ²⁹Si, ⁷³Ge, ¹¹⁹Sn and ²⁰⁷Pb) are calculated using fourcomponent relativistic density functional theory (DFT) and coupled-cluster singles-doubles with a perturbative triples correction ...