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Experimental and density functional theory studies of some novel piperidine-containing acetylene glycols
KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF. KTH, Centres, SeRC - Swedish e-Science Research Centre. Kazakh-British Technical University, Kazakhstan.
KTH, School of Industrial Engineering and Management (ITM), Production Engineering. Institute of Chemical Sciences, Kazakhstan.
KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF. KTH, Centres, SeRC - Swedish e-Science Research Centre.ORCID iD: 0000-0002-8222-3157
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2016 (English)In: ARKIVOC, ISSN 1551-7004, E-ISSN 1551-7012, p. 86-99Article in journal (Refereed) Published
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Text
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:kth:diva-189402DOI: 10.3998/ark.5550190.p009.452ISI: 000377613000007Scopus ID: 2-s2.0-84973097501OAI: oai:DiVA.org:kth-189402DiVA, id: diva2:948170
Note

QC 20160708

Available from: 2016-07-08 Created: 2016-07-04 Last updated: 2017-11-28Bibliographically approved

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Mirsakiyeva, AminaBotkina, DaryaElgammal, KarimHugosson, Håkan W.Delin, Anna
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Material Physics, MFSeRC - Swedish e-Science Research CentreProduction EngineeringMaterials- and Nano Physics
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