Investigation of NMR Parameters of para-Sulfonato-calix[۴]arene by HF Calculation

Conformationally-rigid para-sulfonato-calix[۴]arene (C۲۸H۲۴O۱۶S۴) was isolated. The NMR parameters of the structure of calix[۴]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[۴]arenes. We investigated and compared the hydrogen bonding, oxygen, and sulfur atom effects on calix[۴]arene via Hartree-fock(HF) theory by the Gaussian ۹۸ of program package.

کلیدواژه ها:

Calix[۴]arene ، DFT ، HF ، Hydrogen bonding ، Nanostructure ، Chemical shift