Semiempirical study of the electronic and optical properties of the Er(8-hydroxyquinolinae)3 complex

Article Abstract:

A simple quantum chemical semiempirical procedure is used to study the electronic properties of organic-lanthanide complexes, taking as a model system Er(8-hydroxyquinolinae)3. It is essential to take into account the geometry relaxation effects in the excited states to describe in detail the mechanism of the energy-transfer process occurring in the complex.

Optical properties, Quinoline

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Exploring CO2-philicity: Effects of stepwise fluorination

Article Abstract:

The CO2-philicity of fluorinated compounds is investigated with varying numbers of fluorine atoms in the system by using simple quantum chemical calculations. The results suggest an optimum density of fluorine atoms that can be viewed as a maximum CO2-philicity.

Industrial Gas Manufacturing, Industrial gases, Fluorine, Methods, Fluorination

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Effect of solvent upon CH...O hydrogen bonds with implications for protein folding

Article Abstract:

Quantum calculations were used under vacuum and in various solvents to study the series of CH...O bonds formed between CH(sub n)H(sub 4-n) (n=0-3) and water. The results of the study were compared with the OH...O bond in the water dimer in the same solvents.

Hydrogen bonding, Hydrogen bonds, Solvents

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