Abstract
Two new glycoluril-derived molecular clips containing benzocrown ether side walls have been synthesized via reaction of a glycoluril scaffold with two bromomethylated benzocrown ethers. The molecular geometry of their most stable structures were investigated with density functional theory at the B3LYP level of theory using STO-3G, 6-31G, and 6-311G basis sets. Then based on the obtained computer-optimized structures, the binding properties of one clip with some 5-substituted resorcinols have been calculated.
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Abbreviations
- STO:
-
Slater-type orbital
References
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Rezaei-Seresht, E., Salemi, S., Ahmadi, M. et al. Synthesis and computational study of two new glycoluril clips containing benzocrown ether side walls. J Incl Phenom Macrocycl Chem 76, 69–74 (2013). https://doi.org/10.1007/s10847-012-0174-0
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DOI: https://doi.org/10.1007/s10847-012-0174-0