Solvent effects on the metal-to-ligand charge transfer transition of the complex [Ru(NH3)5(Pyrazine)]2+

Water Solvent Effect on Theoretical Evaluation of 1H NMR Chemical Shifts: o-Methyl-Inositol Isomer

“…In the EFP method of Gordon et al and Aguilar and Rocha, , the system is partitioned into a reactive or quantum mechanical region (QM), composed of the solute, and the solvent molecules are treated explicitly as fragments, described as a set of one electron potentials that are added to the Hamiltonian of the quantum mechanical region. These potentials contain terms describing: (i) Coulombic interactions (including charge penetration), (ii) polarization or induction interaction between solvent–solvent and solvent–solute molecules, and (iii) exchange repulsion, charge transfer, and other terms that are not taken into account in previous two terms. , One very attractive characteristic of this QM/EFP method is that we do not need to parametrize intermolecular potential functions for the solute, whatever system is studied. This fact is particularly important if we are interested in studying transition metal compounds in solution, for which there is a lack of available intermolecular interaction potentials. ,− The relevant dihedral angles for the 20 B3LYP/6-31G­(d,p) optimized structures of the l -quebratchitol, inside the EFP water cluster, are given as Tables S1–S3, along with the corresponding values of the gas phase and PCM fully optimized geometries for the structure 2a previously reported .…”

“…There has been significant development in the ab initio theory of NMR spectroscopy, ,,− encompassing theoretical studies describing a method for calculation of isotropic shielding constants in solution using the EFP method coupled with London’s GIAO theory. , In the EFP waters, the electron density of the ab initio region will be perturbed, and this information is carried in the quantum mechanical region, including the effect of an external magnetic field and nuclear magnetic moments. , Comparison between experimentally observed and theoretical spectral pattern has proven very useful for identification of chemical behavior and elucidation of molecular structure of a given compound. In this connection, a match between experimental and theoretical NMR chemical shifts has been found very useful for the assignment of the most probable isomer or conformation present in an experimental sample usually in aqueous solution.…”

Reduction Potential of RuIII-Based Complexes with Potential Antitumor Activity and Thermodynamics of their Hydrolysis Reactions and Interactions with Possible Biological Targets: a Theoretical Investigation

“…47 We have shown that this combination of exchange-correlation functional and basis set provides good structural and energetic results for a series of transition metal complexes 48 and also to describe the electronic spectrum of ruthenium-amine compounds. 49 Calculations on the open-shell structures were carried out within the unrestricted Kohn-Sham formalism. For the Ru III species with d 5 configuration, only the S = 1 / 2 configuration was evaluated since it is the most stable spin state of Ru III complexes.…”

Excited-state solvation structure of transition metal complexes from molecular dynamics simulations and assessment of partial atomic charge methods

“…[2][3][4] The experiments reveal that excited-state photophysical and photochemical properties can be strongly affected by the molecular environment in solution leading to significant changes in relaxation rates and products. [5][6][7][8][9][10][11][12] Therefore, in order to get a deep understanding of such processes, a detailed insight into the effect and role of the solvent is essential. By utilizing time-resolved X-ray diffuse scattering (TRXDS) and extended X-ray absorption fine structure (EX-AFS) spectroscopy, one can obtain information about the solvent structure.…”