Comparative study of calix[4]arene derivatives: implications for ligand design

✍ Scribed by Jooyeon Hong; Sihyun Ham

• Publisher: Elsevier Science
• Year: 2008
• Tongue: French
• Weight: 389 KB
• Volume: 49
• Category: Article
• ISSN: 0040-4039
• DOI: 10.1016/j.tetlet.2008.02.061

✦ Synopsis

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.