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

Sayadian, Masoumeh; Sadegh, Hamidreza

doi:10.22034/chemm.2018.63198

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

Document Type : Original Article

Authors

Masoumeh Sayadian ¹

Hamidreza Sadegh ²

¹ Department of Chemistry, Islamshahr Branch, Islamic Azad University, Islamshahr, Iran

² West Pomeranian University of Technology, Szczecin, Faculty of Chemical Technology and Engineering, Division of Functional Materials and Biomaterials, Al. Piastow 45, Szczecin, Poland

https://doi.org/10.22034/chemm.2018.63198

Abstract

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.

Graphical Abstract

Keywords

Calix[4]arene

DFT

Hydrogen bonding

Nanostructure

Chemical shift

Subjects

Physical and Theoretical chemistry

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