Blar i forfatter "Foroutan-Nejad, Cina"

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    • Isocorroles as Homoaromatic NIR-Absorbing Chromophores: A First Quantum Chemical Study 

      Foroutan-Nejad, Cina; Larsen, Simon; Conradie, Jeanet; Ghosh, Abhik (Journal article; Tidsskriftartikkel; Peer reviewed, 2018-08-10)
      Density functional theory calculations of magnetically induced current densities have revealed high diatropic ring currents in unsubstituted isocorrole consistent with homoaromatic character. An examination of the Kohn-Sham molecular orbitals showed clear evidence of homoconjugative interactions in four occupied π-type molecular orbitals as well as in the LUMO. Remarkably, substituents at the saturated ...

    • Magnetic Diversity in Heteroisocorroles: Aromatic Pathways in 10-Heteroatom-Substituted Isocorroles 

      Foroutan-Nejad, Cina; Ghosh, Abhik (Journal article; Tidsskriftartikkel; Peer reviewed, 2018-11-21)
      A recent study on magnetically induced currents in 10-isocorrole derivatives indicated that both the free-base and metal-complexed forms of the unsubstituted macrocycle are homoaromatic. Furthermore, depending on the substituents at the 10-position, the aromatic character was found to swing between substantially homoaromatic to substantially antihomoaromatic. Heteroisocorroles, in which the saturated ...

    • Metallaaromaticity - a protean world 

      Cuyacot, Ben Joseph R.; Badri, Zahra; Ghosh, Abhik; Foroutan-Nejad, Cina (Journal article; Tidsskriftartikkel; Peer reviewed, 2022-11-01)
      The nature of magnetically induced current densities (MICD) of metallabenzenes and related compounds has been examined with relativistic DFT calculations to assess the magnetic aromaticity of the molecules. The origin of the total MICD has been analyzed in terms of individual molecular orbital (MO) contributions. Our study reveals that the s-framework of the molecules always makes a diamagnetic ...

    • Norcorrole as a Delocalized, Antiaromatic System 

      Conradie, Jeanet; Foroutan-Nejad, Cina; Ghosh, Abhik (Journal article; Tidsskriftartikkel; Peer reviewed, 2019-03-19)
      Nickel norcorrole provides an unusual example of a molecule that is strongly antiaromatic according to the magnetic criterion, but which exhibits, according to high-quality DFT calculations, a symmetric, delocalized structure with no difference in bond length between adjacent C<sub>meso</sub>-C<sub>α</sub> bonds. A fragment molecular orbital analysis suggests that these discordant observations are ...

    • Room Temperature-Stable Magnesium Electride via Ni(II) Reduction 

      Do, Cuong Dat; Day, Craig S.; Odena, Carlota; Benet-Buchholz, Jordi; Xu, Liang; Foroutan-Nejad, Cina; Hopmann, Kathrin Helen; Martin, Ruben (Journal article; Tidsskriftartikkel; Peer reviewed, 2022-07-13)
      Herein, we report the synthesis of highly reduced bipyridyl magnesium complexes and the first example of a stable organic magnesium electride supported by quantum mechanical computations and X-ray diffraction. These complexes serve as unconventional homogeneous reductants due to their high solubility, modular redox potentials, and formation of insoluble, non-coordinating byproducts. The applicability ...

    • Room-Temperature-Stable Magnesium Electride via Ni(II) Reduction 

      Day, Craig S.; Do, Cuong Dat; Odena, Carlota; Benet-Buchholz, Jordi; Xu, Liang; Foroutan-Nejad, Cina; Hopmann, Kathrin Helen; Martin, Ruben (Journal article; Tidsskriftartikkel; Peer reviewed, 2022-07-13)
      Herein, we report the synthesis of highly reduced bipyridyl magnesium complexes and the first example of a stable organic magnesium electride supported by quantum mechanical computations and X-ray diffraction. These complexes serve as unconventional homogeneous reductants due to their high solubility, modular redox potentials, and formation of insoluble, noncoordinating byproducts. The applicability ...