Experimental and density functional theory studies of some novel piperidine-containing acetylene glycols
2016 (English)In: ARKIVOC, ISSN 1551-7004, E-ISSN 1551-7012, 86-99 p.Article in journal (Refereed) PublishedText
KTH Royal Inst Technol, Sch Informat & Commun Technol, Dept Mat & Nano Phys, Electrum 229, SE-16440 Kista, Sweden.;KTH Royal Inst Technol, Swedish E Sci Res Ctr SeRC, SE-10044 Stockholm, Sweden.;Kazakh British Tech Univ, Dept Chem Engn, Tole Bi 59, Alma Ata 050000, Kazakhstan..
KTH Royal Inst Technol, Sch Ind Engn & Management, Dept Prod Engn, Brinellvagen 68, S-10044 Stockholm, Sweden.;Inst Chem Sci, Walikhanov Str 106, Almaty City 050010, Kazakhstan..
KTH Royal Inst Technol, Sch Informat & Commun Technol, Dept Mat & Nano Phys, Electrum 229, SE-16440 Kista, Sweden.;KTH Royal Inst Technol, Swedish E Sci Res Ctr SeRC, SE-10044 Stockholm, Sweden..
Inst Chem Sci, Walikhanov Str 106, Almaty City 050010, Kazakhstan..
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
2016. 86-99 p.
Piperidine, acetylene glycols, CPMD, MD, density functional theory, plant growth stimulation
IdentifiersURN: urn:nbn:se:uu:diva-299524DOI: 10.3998/ark.5550190.p009.452ISI: 000377613000007OAI: oai:DiVA.org:uu-299524DiVA: diva2:949659
FunderSwedish Research CouncilThe Royal Swedish Academy of SciencesKnut and Alice Wallenberg FoundationCarl Tryggers foundation Swedish Foundation for Strategic Research