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• W2061294164 abstract "A combination of classical force field molecular dynamics and electronic structure calculations were used to identify the low-lying, gas phase conformations of isolated 15-crown-5 and complexes it forms with a single alkali cation (Li+, Na+, K+, Rb+, and Cs+). The computed binding enthalpies are compared with recent gas phase, collision-induced dissociation measurements. While agreement is reasonably good for sodium and potassium, it worsens for the larger cations, where theory and experiment differ by as much as 20 kcal/mol. Tests of the sensitivity of the predicted binding enthalpies to the size of the basis sets were conducted with large, diffuse-function-augmented, correlation consistent basis sets. Despite the increase in size and flexibility of the basis sets, they resulted in relatively little change in the computed binding energies. A possible explanation of these differences, first proposed for M+/12c4, is discussed. It assumes that the experiment measures dissociation from higher-lying metal/ether complexes, rather than the global minimum which serves as the reference point for the theoretical values. However, a limited search for a much higher energy Rb+/15c5 structure proved unsuccessful. A cluster-based metal exchange reaction, which crudely models the binding preference in aqueous solution, reproduces the low selectivity of 15-crown-5 relative to that of 18-crown-6 in solution." @default.
• W2061294164 created "2016-06-24" @default.
• W2061294164 creator A5041794676 @default.
• W2061294164 creator A5066798123 @default.
• W2061294164 date "2000-07-01" @default.
• W2061294164 modified "2023-10-18" @default.
• W2061294164 title "Theoretical study of cation/ether complexes: 15-crown-5 and its alkali metal complexes" @default.
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• W2061294164 doi "https://doi.org/10.1016/s1387-3806(00)00214-1" @default.
• W2061294164 hasPublicationYear "2000" @default.
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