Electronic structure of functionalized thia- and calix[4]arenes |
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| Authors: | L N Mazalov S A Lavrukhina A D Fedorenko G I Semushkina A V Kalinkin |
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| Institution: | 1.Nikolaev Institute of Inorganic Chemistry, Siberian Branch,Russian Academy of Sciences,Novosibirsk,Russia;2.Boreskov Institute of Catalysis, Siberian Branch,Russian Academy of Sciences,Novosibirsk,Russia;3.Novosibirsk National Research State University,Novosibirsk,Russia |
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| Abstract: | The electronic structure of calix4]arene phosphine oxides (CPO) and thiacalix4]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. |
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