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Computational studies of dibenzotetraaza[14]annulene Ni(II) and Zn(II) complexes

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dc.date.accessioned 2022-04-07T11:29:47Z
dc.date.available 2022-04-07T11:29:47Z
dc.date.issued 2022-04-07
dc.identifier.uri http://hdl.handle.net/123456789/40111
dc.title Computational studies of dibenzotetraaza[14]annulene Ni(II) and Zn(II) complexes en
ethesis.faculty Matemaattis-luonnontieteellinen tiedekunta fi
ethesis.faculty Faculty of Science en
ethesis.faculty Matematisk-naturvetenskapliga fakulteten sv
ethesis.faculty.URI http://data.hulib.helsinki.fi/id/8d59209f-6614-4edd-9744-1ebdaf1d13ca
ethesis.university.URI http://data.hulib.helsinki.fi/id/50ae46d8-7ba9-4821-877c-c994c78b0d97
ethesis.university Helsingin yliopisto fi
ethesis.university University of Helsinki en
ethesis.university Helsingfors universitet sv
dct.creator Pruikkonen, Sanni
dct.issued 2021 xx
dct.abstract Stacking of antiaromatic molecules leads to enhanced stability and higher conductivity due to reversed antiarotmaticity. It has been shown that cyclophenes consisting of antiaromatic Ni(II) norrcorrole subunits have a vertical current-density flux between the two metal ions. The Ni(II) meso- substituted dibenzotetraaza[14]annulene complex fulfills the Hückel rule for being antiaromatic. Upon increasing the temperature above 13 K, the effective magnetic moment of solid state Ni(II) meso-substituted dibenzotetraaza[14]annulene changes from being diamagnet to paramagnetic. A suggested explanation for this is that there might be weak interaction between the Ni atoms. In this study the possibility of the existence of vertical current-density flux between the two metal ions in the Ni(II) meso-substituted dibenzotetraaza[14]annulene is investigated. In addition, the effect of the Ni and N atoms in Ni(II) 1,5,9,13-tetraaza[16]annulene was studied by replacing Ni and Zn and N with O. Electronic motion in molecules that are under the influence of a magnetic field is investigated computationally, since at present there is no routine experimental method for doing that. TURBOMOLE, the Gauge-including Magnetically Induced Currents method and Paraview were employed in this study for structure optimization of the molecules, calculation of current-density flux and current strength in the molecules and visualisation of the current-density pathways respectively. The results of this study does not show any current transport between the subunits in the Ni(II) meso-substituted dibenzotetraaza[14]annulene complex. Both the Ni(II) 1,5,9,13-tetraaza[16]annulene and the Zn(II) 1,5,9,13-tetraaza[16]annulene are aromatic but they were not stacked due to their distorted structure. The (2Z,7Z,10Z,14Z)-1,9-dioxa-5,13-diazacyclohexadeca-2,7,10,14-tetraene-5,13-diide complexes with either Zn(II) or Ni(II) were both non-aromatic as well as the Ni(II) (2Z,7Z,10Z,14Z)-1,9-dioxa-5,13-diazacyclohexadeca-2,7,10,14-tetraene-5,13-diide dimer. en
dct.subject Ni(II) dibenzotetraaza[14]annulene
dct.subject 1
dct.subject 5
dct.subject 9
dct.subject 13-tetraaza[16]annulene
dct.subject Magnetically induced current densities
dct.subject GIMIC
ethesis.isPublicationLicenseAccepted true
ethesis.language.URI http://data.hulib.helsinki.fi/id/languages/eng
ethesis.language englanti fi
ethesis.language English en
ethesis.language engelska sv
ethesis.thesistype pro gradu -tutkielmat fi
ethesis.thesistype master's thesis en
ethesis.thesistype pro gradu-avhandlingar sv
ethesis.thesistype.URI http://data.hulib.helsinki.fi/id/thesistypes/mastersthesis
dct.identifier.ethesis E-thesisID:a7387dd0-76cf-4cdb-88c7-393a5e8be0aa
dct.identifier.urn URN:NBN:fi:hulib-202204071642
ethesis.facultystudyline ei opintosuuntaa fi
ethesis.facultystudyline no specialization en
ethesis.facultystudyline ingen studieinriktning sv
ethesis.facultystudyline.URI http://data.hulib.helsinki.fi/id/SH50_NULL
ethesis.mastersdegreeprogram Teoreettisten ja laskennallisten menetelmien maisteriohjelma fi
ethesis.mastersdegreeprogram Master's Programme in Theoretical and Computational Methods en
ethesis.mastersdegreeprogram Magisterprogrammet i teoretiska och beräkningsmetoder sv
ethesis.mastersdegreeprogram.URI http://data.hulib.helsinki.fi/id/MH50_003

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