Ab initio investigation of structure and cohesive energy of crystalline urea

Article Abstract:

The structure and cohesive energy of crystalline urea are investigated at the ab initio level of calculation by adopting Hartree-Fock (HF) and Density Functional Theory (DFT) methods in solid-state chemistry. Results show that DFT methods underestimate cohesive energies due to the lack of dispersion interactions and this translates to overestimated unit cell volumes.

Density functionals, Density functional theory, Structure

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Quantum chemical design of hydroxyurea derivatives for the treatment of sickle-cell anemia

Article Abstract:

Derivatives of hydroxyurea and their radicals by quantum chemical methods to identify derivatives that generate NO-producing radicals at a faster rate than hydroxyurea is examined. A new medication for asthma Zileuton, manifest changes in their electron energies that mark them as candidates for a faster formation of NO-producing radicals.

Radicals (Chemistry), Quantum chemistry

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Structural and dynamic aspects of hydrogen-bonded complexes and inclusion compounds containing alpha,omega-dicyanoalkanes and urea, investigated by solid-state (super 13)C and (super 2)H NMR techniques

Article Abstract:

Solid-State (super 13)C NMR and (super 2)H NMR techniques are used to investigate structural and dynamic properties of hydrogen-bonded complexes or sheets, inclusion compound and pure crystalline phase of urea. Ribbons of urea molecules alternating with ribbons of alpha,omega-dicyanoalkane molecules are present within each sheet.

Nuclear magnetic resonance spectroscopy, Cyanoacrylates

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