Browsing Kjemisk institutt by Author "Sundholm, Dage"

Now showing items 1-7 of 7

  • Aromaticity introduced by antiferromagnetic ligand mediated metal–metal interactions. Insights from the induced magnetic response in [Cu6(dmPz)6(OH)6] 
    Molina, Vanessa; Rauhalahti, Markus; Hurtado, John; Fliegl, Heike; Sundholm, Dage; Munoz-Castro, Alvaro (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2017)
    [trans-Cu(μ-OH)(μ-dmpz)]6 (1) exhibits six Cu(II) centers effectively coupled through a ligand mediated mechanism leading to a diamagnetic ground state over a wide temperature range. Here we investigate further magneto-structural ...
  • Bicycloaromaticity and Baird-type bicycloaromaticity of dithienothiophene-bridged [34]octaphyrins 
    Valiev, Rashid R.; Fliegl, Heike; Sundholm, Dage (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
    Aromatic properties of two recently synthesized dithienothiophene-bridged (DTT) [34]octaphyrins have been investigated by calculating magnetically induced current densities and vertical excitation energies. These intriguing ...
  • Closed-shell paramagnetic porphyrinoids 
    Valiev, Rashid R.; Fliegl, Heike; Sundholm, Dage (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2017)
    Magnetizabilities and magnetically induced ring-current strength susceptibilities have been calculated at the Hartree–Fock, density functional theory and second order Møller–Plesset levels for a number of antiaromatic ...
  • Computational Studies of Aromatic and Photophysical Properties of Expanded Porphyrins 
    Valiev, Rashid R.; Benkyi, Isaac; Konyshev, Yuri V.; Fliegl, Heike; Sundholm, Dage (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
    Magnetically induced current densities and ring-current pathways have been calculated at density functional theory (DFT) and second-order Møller–Plesset perturbation theory (MP2) levels of theory for a set of expanded ...
  • Magnetically Induced Ring-Current Strengths in Möbius Twisted Annulenes 
    Wirz, Lukas Nico; Dimitrova, Maria; Fliegl, Heike; Sundholm, Dage (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
    The topology of twisted molecular rings is characterized by the linking number, which is equal to the sum of the twist—a local property of the molecular frame—and the writhe—a global parameter, which represents the bending ...
  • Optical and magnetic properties of antiaromatic porphyrinoids 
    Valiev, Rashid R.; Fliegl, Heike; Sundholm, Dage (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2017)
    Magnetic and spectroscopic properties of a number of formally antiaromatic carbaporphyrins, carbathiaporphyrins and isophlorins with 4n π electrons have been investigated at density functional theory and ab initio levels ...
  • Relation between Ring Currents and Hydrogenation Enthalpies for Assessing the Degree of Aromaticity 
    Kumar, Chandan; Fliegl, Heike; Sundholm, Dage (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2017)
    Magnetically induced ring-current strength susceptibilities and nucleus independent chemical shifts (NICS) have been studied for 15 single-ring aromatic, antiaromatic, and nonaromatic molecules. The current densities have ...