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Relativistic density functional theory (DFT) calculations of nitrogen hyperfine and quadrupole coupling constants are carried out for a series of oxovanadium complexes with axial and equatorial nitrogen ligands. The results carry implications for the interpretation of high-resolution electron paramagnetic resonance (EPR) spectra of oxovanadium complexes with nitrogen ligands.

The free energy, entropy and enthalpy for the reaction AgL2+ = Ag+ + 2L in the gas phase were examined for 16 different ligands L which included oxygen bases such as H2O, MeOH, EtOH, Me2CO and Me2SO, nitrogen bases NH3 and MeCN, and sulfur bases Me2S. The CuL2+ and AgL2+ results in combination with previous investigations of MnL2+, CoL2+ and CuL2+ by Jones and Staley offer a partial verification of the hard and soft acid-base concept for these systems.

The structure and bonding of actinide(III) and lanthanide(III) with tridentate N-donor ligands is investigated. Quantum chemistry calculations are used for this purpose.

The density functional theory (DFT) calculations are the basis for the assignments and band shifts in the metal-to-ligand charge transfer (MLCT) excited state of the series of complexes. The variation in energy gap influences the excite-state geometries and electronic structures.

Photodissociation of the axial ligand from triphenylphosphine complexes of rhodium(III) octaethyl- and tetraphenyporphyrin halides, (X(super -))(PPh3)Rh(super III)OEP and (X(Super -))(PPh3)Rh(super III)TPP (X = C1, Br, and I), in toluene solutions are investigated by the 335-nm laser flash photolysis. It is reported that the energy dissipation process at the excited singlet state was due to the formation of the transient species that were not sufficiently dissociated bonds between X and Rh and/or PPh(sub 3) and Rh.

Using direct observation with time resolved absorption spectroscopy that forward electron transfer occurs in the metal-to-ligand charge (MLCT) excited state of ReAZBAP (super +) to generate a charge-separated LLCT state is described. The creation of a radical cation at the nitrogen heteroatom of the azacrown offers clear opportunities for the development of light-controlled ion switches based on cation release from the azacrown on excitation.

The nature of magnetic orbitals is analyzed on a series of five Cu(d (sub 9)...Cu(d (sub 9) complexes, comparing various theoretical approaches. The DFT magnetic orbitals appear to strongly overestimate the metal-ligand delocalization.

The nature of magnetic orbitals is analyzed on a series of five Cu[d(super 9)]...Cu[d(super 9)] complexes comparing various theoretical approaches. The findings indicate that the definition of magnetic orbitals from spin-unrestricted density functional theory (DFT) calculations is not straightforward.

The group 13 metal atoms with the group 15 hydrides are prepared with laser-ablation molecular beam techniques and studied with ab initio calculations, threshold photoionization and zero electron kinetic energy photoelectron spectroscopies. The binding between the metal and ligand is enhanced nearly three to five times through this ionization.

Various simulations like classical molecular dynamics (MD), classical Monte Carlo (MC), and combined quantum mechanical/molecular mechanical (QM/MM) MD were carried out to investigate the hydration structure of the Ni(II) ion in water using a newly constructed 2-body potential and function correcting for 3-body effects. It is seen that during the classical MD simulation, a water exchange reaction was observed for the 6-coordinate Ni(II) ion and this simulation proved a very powerful tool to observe the ligand exchange reaction at metal ions where as the validity of the 3-body correction function is discussed on the basis of the result for the classical and QM/MM simulations.

The oligomers of methyllithium, t-butyllithium, and phenyllithium are studied by using density functional theory. The comparison of atomic charges among the oligomers indicated that lithium charges are almost independent of the size of the oligomer or the identity of the ligand.

Expressions derived in a previous article on fast time-resolved magnetic optical rotatory dispersion (TRMORD) measurements were tested through experiments. Results indicated that the MORD technique is less sensitive to linear birefringence compared to the related near-null MCD method. The TRMORD method was used on the ligand rebinding reaction of photolyzed carbonmonoxymyoglobin in Soret-region spectral measurements.