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Experimental and density functional theory studies of some novel piperidine-containing acetylene glycols
KTH, Skolan för informations- och kommunikationsteknik (ICT), Material- och nanofysik, Materialfysik, MF. KTH, Centra, SeRC - Swedish e-Science Research Centre. Kazakh-British Technical University, Kazakhstan.
KTH, Skolan för industriell teknik och management (ITM), Industriell produktion. Institute of Chemical Sciences, Kazakhstan.
KTH, Skolan för informations- och kommunikationsteknik (ICT), Material- och nanofysik, Materialfysik, MF. KTH, Centra, SeRC - Swedish e-Science Research Centre.ORCID-id: 0000-0002-8222-3157
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2016 (engelsk)Inngår i: ARKIVOC, ISSN 1551-7004, E-ISSN 1551-7012, s. 86-99Artikkel i tidsskrift (Fagfellevurdert) Published
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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.

sted, utgiver, år, opplag, sider
Arkat , 2016. s. 86-99
Emneord [en]
Piperidine, acetylene glycols, CPMD, MD, density functional theory, plant growth stimulation
HSV kategori
Identifikatorer
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
Merknad

QC 20160708

Tilgjengelig fra: 2016-07-08 Laget: 2016-07-04 Sist oppdatert: 2017-11-28bibliografisk kontrollert

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