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- W2028017206 abstract "A gas phase conformational analysis was performed on four sulfur-containing macrocycles (9-thiacrown-3, 12-thiacrown-4, 15-thiacrown-5, and 18-thiacrown-6) using a combination of empirical and ab initio methods. Candidates for low-lying conformers were initially generated from high-temperature molecular dynamics simulations. A more computationally manageable subset of conformations was selected for further study based on their relative energies at successively higher levels of ab initio theory. The highest level of theory included second-order perturbation theory with the aug-cc-pVDZ basis set. The lowest conformation of 9-thiacrown-3 was found to have an exodentate C2 structure with an electronic energy that is 4 kcal/mol below the C3 crystal structure. For 12-thiacrown-4, the lowest energy structure possesses D4 structure in both the gas and crystal phase. In the case of 15-thiacrown-5 the lowest energy conformer possesses an oblong, partially exodentate, gas phase structure with C2 symmetry. The crystal structure has C1 symmetry and lies 3 kcal/mol higher in energy. 18-Thiacrown-6 has an exodentate C2 symmetry, which is estimated with a large uncertainty to be 1 kcal/mol below the folded C2 structure of the crystal. Zero-point vibrational effects shift relative energies by up to 0.3 kcal/mol across an energy span of 5−7 kcal/mol, but the effect on close-lying conformers is less." @default.
- W2028017206 created "2016-06-24" @default.
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- W2028017206 date "1999-12-21" @default.
- W2028017206 modified "2023-10-03" @default.
- W2028017206 title "Theoretical Conformational Analysis of Thiacrown Macrocycles" @default.
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- W2028017206 doi "https://doi.org/10.1021/jp993188l" @default.
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