Investigation of NMR Parameters of para-Sulfonato-calix[4]arene by HF Calculation

Conformationally-rigid para-sulfonato-calix[4]arene (C28H24O16S4) was isolated. The NMR parameters of the structure of calix[4]arenes have been compared. The study of organic structures to form nanoporous materials is a well-known chemical phenomena (supermolecular chemistry) that is necessary for finding the crystal forms of calix[4]arenes. We investigated and compared the hydrogen bonding, oxygen, and sulfur atom effects on calix[4]arene via Hartree-fock(HF) theory by the Gaussian 98 of program package.