Electronic structure of the acetonitrile and acetonitrile dimmer anions: a topological investigation

Article Abstract:

The monomer and dimmer acetonitrile anions are examined in order to understand the unusual electronic structure of these species. The atoms in molecules (AIM) analysis has shown the topological variety of the excess electron interacting with acetonitrile molecules, which has manifested itself as charge concentrations, pseudo-atoms and covalent bonds.

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Characterizing nitrilimines with nuclear magnetic resonance spectroscopy

Article Abstract:

The effects of substitution on the [super 13]C chemical shifts in nitrilimines are examined. The analysis of the [super 13]C chemical shifts has shown that an increase in the dipolar character of nitrilimines has induced a shielding at the carbon nucleus, while an increase in allenic or carbenic character has caused deshielding.

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Vapor-liquid equilibria simulation and an equation of state contribution for dipole-quadrupole interactions

Article Abstract:

The development of a new Helmholtz energy contribution for equations of state (EOSs) model is described. The model design is based on results obtained from molecular simulation of vapor-liquid equilibria of dipolar and quadrupolar fluids.

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