Quantum Chemical Study of the Water Exchange Mechanism of the Americyl(VI) Aqua Ion
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Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...
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In this thesis, quantum chemical methods have been applied to elucidate the thermodynamics and the kinetics of reactions involving reactive species in water. Due to their high reactivity in water, many transient species are difficult to study by experiment ...
Complexes of lanthanide (III) ions have been used in structural studies of biomolecules and as contrast agents (CA). Clinically approved CAs have only one water molecule in their first coordination sphere. Structure and water exchange rate of these complex ...
Water exchange kinetics of [Ln(L)(H2O)2]x complexes (Ln = Pr, Nd, Dy, Tm, and Yb; L = DO3A and DTTA–Me) were studied by 17O NMR spectroscopy as a function of temperature, pressure, and frequency and by 1H nuclear magnetic relaxation dispersion. Water excha ...
Challenging ground and excited state problems in the chemistry of common organic chromophores are investigated with state-of-the-art quantum chemical methods. We present a comprehensive excited state molecular dynamics analysis of (a) fundamental building ...
The displacement of water molecule(s) from the inner coordination sphere of [Gd(DTTA–Me)(H2O)2]− (DTTA = ethylenetriamine-N,N,N″,N″-tetraacetate) by fluoride has been studied by multinuclear NMR relaxation (1H, 17O, 19F) and DFT calculations. Fluoride anio ...
The water exchange reactions of PuO2(OH2)(5) and UO2(OH2)(5) were investigated with density functional theory (DFT) and wave function theory (WFT). Geometries and vibrational frequencies were calculated with DFT and CPCM hydration. The electron ...
Accurate and updated representations of the space where the body acts, i.e. the peripersonal space (PPS), and the location and dimension of body parts (body representation, BR) are essential to perform actions. Because both PPS and BR are involved in motor ...