Electronic structure of functionalized thia- and calix[4]arenes

L. N. Mazalov, S. A. Lavrukhina, A. D. Fedorenko, G. I. Semushkina, A. V. Kalinkin

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1 Citation (Scopus)


The electronic structure of calix[4]arene phosphine oxides (CPO) and thiacalix[4]arene phosphine oxides (TCPO) is studied by X-ray photoelectron and emission spectroscopy and quantum chemical methods. The electron density distribution over atoms contained in CPO and TCPO is analyzed. The structure of higher occupied molecular orbitals (HOMO) is examined. It is shown that HOMOs of these compounds mainly consist of contributions of oxygen 2p atomic orbitals (AOs) of phosphoryl and hydroxyl moieties and also bridging sulfur 3p AOs, which indicates the bifunctionality of the considered extractant molecules. The mutual effect of the lower and upper rims of CPOs and TCPOs as well as the effect of their structures on the electron density distribution over calixarene molecules is investigated.

Original languageEnglish
Pages (from-to)866-875
Number of pages10
JournalJournal of Structural Chemistry
Issue number5
Publication statusPublished - 1 Sep 2017


  • calix[4]arene phosphine oxides
  • DFT method
  • extractant
  • quantum chemical calculations
  • thiacalix[4]arene phosphine oxides
  • X-ray emission spectroscopy
  • X-ray photoelectron spectroscopy

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