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CATALYTIC CHEMISTRY OF FURAN AND THIOPHENE - AB-INITIO CALCULATIONS, USING THE SPIN-COUPLED VALENCE-BOND METHOD, OF THE INTERACTION OF FURAN AND THIOPHENE WITH A POSITIVELY CHARGED CENTER

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JournalJOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS
DatePublished - 21 Feb 1995
Issue number4
Volume91
Number of pages10
Pages (from-to)749-758
Original languageEnglish

Abstract

The spin-coupled valence bond (SC-VB) method is summarized and used to determine the electronic structure of furan and thiophene. The resulting wavefunctions are utilized in a study of the interaction of these molecules with an approaching Li+ ion. It is found that the SC-VB description of the lone pairs of the heteroatoms provides a coherent explanation of the unusual fact that, in the minimum-energy structure of the thiophene-Li+ complex, the Li+ ion lies off the C-2 axis (at an angle of 50 degrees), whereas for the furan complex the Li+ ion lies on the C-2 axis. It is suggested that the interactions are sufficient to constrain the molecules at a positive centre on the surface of a catalyst without developing such strong bonds that the catalyst would be poisoned. The implications of this description for the catalytic activation of thiophene by transition-metal ions are discussed.

    Research areas

  • MOLYBDENUM-DISULFIDE CATALYST, MOLECULAR MECHANICS, WAVE-FUNCTION, HYDRODESULFURIZATION, COMPLEXES, CHEMISORPTION, COORDINATION, SULFUR, MODEL, MOS2

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