Search results for "bonding"

Ferromagnetic coupling and spin canting behaviour in heterobimetallic ReIVMII/III(M = CoII/III, NiII) species

2012

Three novel heterobimetallic Re(IV) compounds of formulae [ReBr(4)(μ-ox)M(4,7-Cl(2)phen)(2)]·CH(3)CN·CH(3)NO(2) [M = Co(II) (1) and Ni(II) (2)] and [ReBr(4)(ox)](3)[Co(III)(5,6-dmphen)(3)](2)·CH(3)CN·2CH(3)NO(2)·4H(2)O (3) [ox = oxalate, 4,7-Cl(2)phen = 4,7-dichloro-1,10-phenanthroline and 5,6-dmphen = 5,6-dimethyl-1,10-phenanthroline] have been synthesised and the structures of 1 and 3 determined by single crystal X-ray diffraction. Compound 1 is an oxalato-bridged Re(IV)Co(II) heterodinuclear complex where the [ReBr(4)(ox)](2-) unit acts as a bidentate ligand towards the [Co(4,7-Cl(2)phen)(2)](2+) entity, the separation between Re(IV) and Co(II) across the oxalate being 5.482(1) Å. Compou…

The interaction of deoxyribonucleic acid with methyltin(IV) moieties in solution studied by small-angle X-ray scattering, circular dichroism and UV s…

2000

The nature of calf thymus DNA in aqueous solution, in the presence of the organotin(IV) species Sn IV Me 3 , Sn IV Me 2 and Sn IV Me, possibly partly hydrolysed and/or hydrated, was investigated by small-angle X-ray scattering (SAXS), ultraviolet spectroscopy (UV) at different temperatures and circular dichroism (CD). The results are compared with those of previous 119 Sn Mossbauer studies on condensed DNA phases. The effects of tin-phosphate oxygen bonding on the DNA melting profile in DNA-Sn IV Me systems are in agreement with previous reports on DNA-Main Group metal ion interactions. The structure and conformation of the DNA double helix are not influenced by Sn IV Me n species, even in …

Weak interactions between trivalent pnictogen centers: computational analysis of bonding in dimers X3E...EX3 (E = pnictogen, X = halogen).

2009

The nature of weak interactions in dimers X(3)E...EX(3) (E = N-Bi, X = F-I) was investigated by wave function and density functional theory (DFT)-based methods. Out of the 20 systems studied, 10 are found to be bound at the CP-MP2 and LMP2 levels of theory. Detailed partition of the interaction energy into different components revealed that dispersion is the primary force holding the dimers together but there also exists an important ionic component whose contribution increases with increasing halogen size. As expected, standard density functionals fail to describe bonding in the studied systems. However, the performance of DFT methods can be easily improved via empirical dispersion correct…

Lattice dynamics of the ionic superconductor Li4C60. Inelastic neutron scattering and powder averaged lattice dynamics (PALD) investigations

2016

Chloride ion impact on materials for light-emitting electrochemical cells

2013

Small quantities of Cl(-) ions result in dramatic reductions in the performance of ionic transition metal complexes in light-emitting electrochemical cells. Strong ion-pairing between aromatic protons and chloride has been established in both the solid state and solution. X-ray structural determination of 2{[Ir(ppy)2(bpy)][Cl]}·2CH2Cl2·[H3O]·Cl reveals the unusual nature of an impurity encountered in the preparation of [Ir(ppy)2(bpy)][PF6].

Emission energy of azole-based ionic iridium(III) complexes: a theoretical study.

2014

A theoretical density functional theory study has been performed on different families of cationic cyclometallated Ir(III) complexes with the general formula [Ir(C^N)2(N^N)](+) and azole-based ligands. The goal was to investigate the effect that the number and position of the nitrogen atoms of the azole ring have on the electronic structure and emission wavelength of the complex. The increase in the number of nitrogen atoms changes the relative energy of the HOMO and LUMO levels and leads to a gradual shift in the emission wavelength that can be larger than 100 nm. The direction of the shift however depends on the ligand in which the azole ring is introduced. The emission shifts to bluer wa…

Hydrolysis and chemical speciation of (C2H5)2Sn2+, (C2H5)3Sn+ and (C3H7)3Sn+ in aqueous media simulating the major composition of natural waters

2001

The hydrolysis of (C 2 H 5 ) 2 Sn 2+ , (C 2 H 5 ) 3 Sn + and (n-C 3 H 7 ) 3 Sn + has been studied, by potentiometric measurements ([H + ]-glass electrode), in NaNO 3 , NaCl, NaCl/Na 2 SO 4 mixtures and in a synthetic seawater (SSWE), as an ionic medium simulating the major composition of natural seawater, at different ionic strengths (0 ≤ I ≤ 5 mol dm -3 ) and salinities (15 ≤ S ≤ 45), and at t = 25 °C. Five hydrolytic species for (C 2 H 5 ) 2 Sn 2+ , three for (C 2 H 5 ) 3 Sn + and two for (C 3 H 7 ) 3 Sn + are found. Interactions with the anion components of SSWE, considered as single-salt seawater, are determined by means of a complex formation model. A predictive equation for the calcul…

Aqueous solution chemistry of alkyltin(IV) compounds for speciation studies in biological fluids and natural waters

2012

Abstract Organotin(IV) cations behave as Lewis acids of different strength depending on the charge, according to the following acidity scale: RSn3+ > R2Sn2+ > R3Sn+. For this reason they can react with Lewis bases containing –O, –N, –S donor groups to form complex species of different stability. Complex formation of organotin(IV) moieties with a great number of inorganic and organic ligands in aqueous solution is reviewed here in the light of their environmental and biological impact. To this end, complex species formation was considered in different ionic media and at different ionic strengths, with reference to the composition of natural waters and biological fluids. In particular, the in…

Conductance in homomorphous solvents: Tetrabutylammonium salts and alkali picrates in butyrolactone-sulfolane mixtures

1983

Conductance measurements are reported for LiPi, NaPi, KPi, RbPi, CsPi, Bu4NPi, Bu4NBr, Bu4NClO4, Bu4NNO3, and Bu4NBBu4 at 25°C in γ-butyrolactone-sulfolane mixtures. In these mixtures of solvents that are practically homomorphous, isodielectic and with comparable dipole moments, the ion pair association and ionic mobilities of large ions conform to the expectations of the primitive model. Electrolytes containing lithium or sodium ions show anomalies indicating that other factors besides shape, dipole moment, and polarizability of the solvent molecules are involved in the association and transport processes of these ions.

Controlling the cohesion of cement paste

2005

The main source of cohesion in cement paste is the nanoparticles of calcium silicate hydrate (C-S-H), which are formed upon the dissolution of the original tricalcium silicate (C(3)S). The interaction between highly charged C-S-H particles in the presence of divalent calcium counterions is strongly attractive because of ion-ion correlations and a negligible entropic repulsion. Traditional double-layer theory based on the Poisson-Boltzmann equation becomes qualitatively incorrect in these systems. Monte Carlo (MC) simulations in the framework of the primitive model of electrolyte solution is then an alternative, where ion-ion correlations are properly included. In addition to divalent calciu…