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• W2078215003 abstract "The first comparative theoretical study of three parent calix[4]arene analogues (calix[4]arene, thiacalix[4]arene, and homooxacalix[4]arene) has been performed using molecular dynamic simulations and density functional theory (MPWB1K/6-311G∗∗//B3LYP/6-311G∗∗) methods. The theoretical observations herein including optimized geometry, polarity, and atomic charge data provide that homooxacalix[4]arene would offer more efficient platform for metal ion recognition compared to thiacalix[4]arene or calix[4]arene." @default.
• W2078215003 created "2016-06-24" @default.
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• W2078215003 date "2008-04-01" @default.
• W2078215003 modified "2023-10-18" @default.
• W2078215003 title "Comparative study of calix[4]arene derivatives: implications for ligand design" @default.
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• W2078215003 doi "https://doi.org/10.1016/j.tetlet.2008.02.061" @default.
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