Renata Tokarz-Sobieraj

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The mesogenic species 4-(4-hexylcyclohexyl) isothiocyanatobenzene (6CHBT) was studied with density functional theory and molecular mechanics in order to investigate the molecular properties, interactions between dimers and to interpret the IR spectrum. Two types of calculations were performed for model systems containing single and double molecules of(More)
The aim of the present theoretical study is to examine the dioxygen activation process occurring at the metalloporphyrin complexes as the first step of the selective oxidation of hydrocarbons, with the stress put on how this may be affected by the type of the central metal. In order to do so, the properties of the porphyrin complexes of Mn, Mo, and Co are(More)
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