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• W48449202 abstract "Currently, the most effective known ligands for the selective extraction of cesium from liquid nuclear wastes (see Chapter 35) are the 1,3-alternate calix[4]arene crown ether derivatives described in detail in Chapter 20. The importance of this property has led to many studies of these materials and in particular to many attempts to provide a theoretical explanation of the selectivity in their binding to alkali metal cations. To date, most calculations have been done using molecular mechanics (MM) and molecular dynamics (MD) methods, which are based on the use of an empirical force field model to describe the system. These approaches are described in detail in Chapter 17. Important influences on selectivity thereby identified include the calixarene conformation [1], differences in cation hydration energies and cation hydration in the complex [2]. The main limitation of computations using classical force fields is the fact that electronic effects are not taken into account explicitly. For instance, the interaction between the cation and calixarene aromatic cavity cannot be accurately described with pairwise additive force field models. More generally, polarization effects are expected to be substantial, due to the strong cation-macrocycle electrostatic interaction. A rigorous description of all these features can only be achieved by means of quantum mechanical (QM) methods. Then, a comparative analysis of polarization, steric and pure electrostatic effects becomes possible and is useful in enabling improvement of available force field schemes by defining, for instance, appropriate polarizabilities in some centres. QM calculations have been undertaken successfully for crown-ethers [3-7]. However, only a few quantum mechanical studies on calixarene compounds have been published. Initially, semiempirical methods were used to investigate the properties of calix[4]arenes in the cone conformation, focusing on the equilibrium geometry [8,9] and hydrogen-bonds and charge delocalization in polyanions [10]. Semiempirical calculations have also been used to investigate the influence of conformation on secondorder nonlinear optical properties of calix[4]arene [11,12] and to assess the importance of interactions in 1:1 adducts [13]. Recently, AM1 semiempirical calculations were performed on p-t-butylcalix[4]arene-crown-6 and some of its alkyl ammonium cation complexes, to estimate the binding energy and" @default.
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• W48449202 date "2006-01-02" @default.
• W48449202 modified "2023-10-16" @default.
• W48449202 title "Quantum Chemical Calculations on Alkali Metal Complexes" @default.
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• W48449202 doi "https://doi.org/10.1007/0-306-47522-7_18" @default.
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