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  • 1.
    Mirsakiyeva, Amina
    et al.
    KTH; Kazakh-British Technical University, Almaty, Kazakhstan.
    Botkina, Darya
    KTH; Institute of Chemical Sciences, Almaty, Kazakhstan.
    Elgammal, Karim
    KTH.
    Ten, Assel
    Kazakh-British Technical University, Almaty, Kazakhstan.
    Hugosson, Håkan Wilhelm
    KTH.
    Delin, Anna
    KTH; Uppsala University.
    Yu, Valentina
    KTH; Institute of Chemical Sciences, Almaty, Kazakhstan.
    Experimental and density functional theory studies of some novel piperidine-containing acetylene glycols2016In: ARKIVOC, ISSN 1551-7004, E-ISSN 1551-7012, p. 86-99Article in journal (Refereed)
    Abstract [en]

    Synthesis routes of novel piperidine-containing acetylenes are presented. The new molecules are expected to exhibit plant growth stimulation properties. In particular, the yield in a situation of drought is expected to increase. Our synthesis makes use of the Favorskii reaction between cyclohexanone/piperidone and triple-bond containing alcohols. The structures of the obtained molecules were determined using nuclear magnetic resonance (NMR). The electronic structure and geometries of the molecules were studied theoretically using first-principles calculations based on density functional theory. The calculated geometries agree very well with the experimentally determined ones, and also allow us to determine bond lengths, angles and charge distributions inside the molecules.

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