| 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 |
|
| 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 |
|
