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Experimental and density functional theory studies of some novel piperidine-containing acetylene glycols
KTH; Kazakh-British Technical University, Almaty, Kazakhstan.
KTH; Institute of Chemical Sciences, Almaty, Kazakhstan.
Kazakh-British Technical University, Almaty, Kazakhstan.
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2016 (English)In: ARKIVOC, ISSN 1551-7004, E-ISSN 1551-7012, p. 86-99Article in journal (Refereed) Published
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.

Place, publisher, year, edition, pages
Arkat , 2016. p. 86-99
Keywords [en]
Piperidine, acetylene glycols, CPMD, MD, density functional theory, plant growth stimulation
National Category
Organic Chemistry
Identifiers
URN: urn:nbn:se:hig:diva-40382DOI: 10.3998/ark.5550190.p009.452ISI: 000377613000007Scopus ID: 2-s2.0-84973097501OAI: oai:DiVA.org:hig-40382DiVA, id: diva2:1709836
Available from: 2016-07-08 Created: 2022-11-09Bibliographically approved

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Hugosson, Håkan Wilhelm

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Elgammal, KarimHugosson, Håkan WilhelmDelin, Anna
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