193 research outputs found
Probing the Structure, Dynamics, and Bonding of Coinage Metal Complexes of White Phosphorus
A series of cationic white phosphorus complexes of the coinage metals Au and Cu have been synthesised and characterised both in the solid state and in solution. All complexes feature a P4 unit coordinated through an edge P-P vector (η(2)-like), although the degree of activation (as measured by the coordinated P-P bond length) is greater in the gold species. All of the cations are fluxional on the NMR timescale at room temperature, but in the case of the gold systems fluxionality is frozen out at -90 °C. Electronic structure calculations suggest that this fluxionality proceeds via an η(1)-coordinated M-P4 intermediate
The shape of the halogen atomâanisotropy of electron distribution and its dependence on basis set and method used
A theoretical study on the formation of iodine oxide aggregates and monohydrates
Biotic and abiotic emissions of molecular iodine and iodocarbons from the sea or the ice surface and the intertidal zone to the coastal/polar marine boundary layer lead to the formation of iodine oxides, which subsequently nucleate forming iodine oxide particles (IOPs). Although the link between coastal iodine emissions and ultrafine aerosol bursts is well established, the details of the nucleation mechanism have not yet been elucidated. In this paper, results of a theoretical study of a range of potentially relevant aggregation reactions of different iodine oxides, as well as complexation with water molecules, are reported. Thermochemical properties of these reactions are obtained from high level ab initio correlated calculations including spin-orbit corrections. The results show that the nucleation path most likely proceeds through dimerisation of I2O4. It is also shown that water can hinder gas-to-particle conversion to some extent, although complexation with key iodine oxides does not remove enough of these to stop IOP formation. A consistent picture of this process emerges from the theoretical study presented here and the findings of a new laboratory study reported in the accompanying paper (Gomez Martin et al., 2013)
Comparison of triel bonds with different chalcogen electron donors: Its dependence on triel donor and methyl substitution
INVESTIGATION OF THE INTERACTION OF HYDROXYL AND HYDROPEROXYL RADICALS WITH ETHENE IN THE PRESENCE OF WATER MOLECULES USING COMPUTATIONAL METHODS
Modeling the interaction between anti-cancer drug penicillamine and pristine and functionalized carbon nanotubes for medical applications: density functional theory investigation and a molecular dynamics simulation
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