Themed collection Quantum Theory: The Challenge of Transition Metal Complexes

Chantal Daniel, Leticia González and Frank Neese introduce the Physical Chemistry Chemical Physics themed collection on Quantum Theory: The Challenge of Transition Metal Complexes.

Understanding the microscopic origin of spin-forbidden radiative and non-radiative photophysics of transition metal complexes with reference to spin–orbit coupling.

DFT calculated structures, vibrational frequencies, and energies provide insights into the reaction/proton pumping cycle of cytochrome c oxidase.

The application of Pauling's principles to any type of chemical bond can be validated using recent quantum chemistry data (bond orders), thus making them universal.

The structural stability, charge transfer effects and strength of the spin–orbit couplings in different Ni(II)–ligand complexes have been studied at the DFT (B3LYP and CAM-B3LYP) and coupled cluster (DLPNO-CCSD(T)) levels of theory.

Data-augmented high-throughput QM approach to compute pK_a of transition metal hydride complexes with hDFT accuracy and low cost.

Zeolite encapsulated complexes of silver clusters show luminescence properties that are tuneable by varying the ligand.

Conformational energies are an important chemical property for which a performance assessment of theoretical methods is mandatory. Efficient low-cost methods are valuable for the generation and energetic ranking of conformers.

Benchmarking quantum-chemical methods against experiment-derived spin-state energetics of metallocenes.

The absorption spectra of five Fe(II) homoleptic and heteroleptic complexes containing strong sigma-donating N-heterocyclic carbene (NHC) and polypyridyl ligands have been theoretically characterized using a tuned range-separation functional.

Through a theoretical study, the molecular structures of XPrO are found to be correlated with the Pr oxidation state; compounds with higher oxidation state have more important 4f involvement in the chemical bonding and thus the structure becomes more linear.

Domain-based local pair natural orbital coupled cluster single and double with triple perturbation correction methods were performed to elucidate the stabilities of 10 intermediate structures of the CaMn₄O_x cluster of the oxygen evolving complex of photosystem II.

DFTB3+U for transition metal systems.

We calculated, quantitatively, the non-radiative rate of a family of Ir(III) phosphors by two methods based on transition state theory.

Computational studies on the bifurcation pathways of the fatty acid activating cytochrome P450 enzyme OleT_JE show that external perturbations of the protein affect the product distributions and reaction rates.

The mechanism and origin of selectivity of Pd-catalysed formation of methyl propionate is elucidated through DFT calculations.

Density functional theory (DFT) and multi-configurational self-consistent field (MCSCF) calculations are used to investigate the electronic and steric properties of cyclic (alkyl)(amino)carbenes (CAACs).

One must be skeptical about the reference chosen to benchmark electronic structure calculations, such as DFT functionals and active spaces for multireference calculations.

Electronic structures and excited-state properties of Cu(I) complexes with varying coordination numbers have been investigated by means of advanced quantum chemical methods.

The nitrite reduction in copper nitrite reductase is found to proceed through an asynchronous proton-coupled electron transfer (PCET) mechanism, with electron transfer from T1-Cu to T2-Cu preceding the proton transfer from Asp98 to nitrite.

The challenges of the description of excited states in MOF crystals are addressed by periodic and molecular computations.

The origin of distinct 3d vs. 4d transition metal complex sensitivity to exchange is explored over a large data set.

The reductive elimination reaction from organoferrates(III) of the composition [FeR₃R′]⁻ is studied by state-of-the-art multireference electronic structure calculations.

V _XC(M,O): the exchange–correlation metric quantifies covalency between M and O atomic basins in M(OC₆H₅)₄ (M = Ti, Zr, Hf, Ce, Th, Pa, U, Np).

The recently developed Extended Broken Symmetry technique is employed for studying a bi- and tetra-nuclear iron–sulfur cluster with respect to magnetic, structural and, most importantly, vibrational properties.

The topology of the magnetically induced current density in osmabenzene suggests that the molecule is a novel type of Craig–Möbius aromatic system.

Theoretical guide to the valence electronic structure information that can be extracted from hard X-ray scattering experiments.