Browsing Kjemisk institutt by Author "Fliegl, Heike"

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  • Accelerating Kohn‐Sham response theory using density fitting and the auxiliary‐density‐matrix method 
    Kumar, Chandan; Fliegl, Heike; Jensen, Frank; Teale, Andrew M.; Reine, Simen Sommerfelt; Kjærgaard, Thomas (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
    An extension of the formulation of the atomic‐orbital‐based response theory of Larsen et al., JCP 113, 8909 (2000) is presented. This new framework has been implemented in LSDalton and allows for the use of Kohn‐Sham ...
  • 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 ...
  • First Rational Synthesis of Antiaromatic 5,15‐Dioxaporphyrin and Its β,β‐Linked Dimer Formation upon Oxidation 
    Nishiyama, Akihide; Fukuda, Masaya; Mori, Shigeki; Furukawa, Ko; Fliegl, Heike; Furuta, Hiroyuki; Shimizu, Soji (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
    5,15‐Dioxaporphyrin was synthesized for the first time by a nucleophilic aromatic substitution reaction of a nickel bis(α,α′‐dibromodipyrrin) complex with benzaldoxime, followed by an intramolecular annulation of the ...
  • Four-component relativistic 31P NMR calculations for: Trans -platinum(ii) complexes: Importance of the solvent and dynamics in spectral simulations 
    Castro, Abril C.; Fliegl, Heike; Cascella, Michele; Helgaker, Trygve; Repisky, Michal; Komorovsky, Stanislav; Medrano, María Ángeles; Quiroga, Adoración G.; Swart, Marcel (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2019)
    We report a combined experimental–theoretical study on the 31P NMR chemical shift for a number of trans-platinum(II) complexes. Validity and reliability of the 31P NMR chemical shift calculations are examined by comparing ...
  • 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 ...