Magnetic Shielding, Aromaticity, Antiaromaticity and Bonding in the Low-Lying Electronic States of S2 N2.

@article{Karadakov2018MagneticSA,
  title={Magnetic Shielding, Aromaticity, Antiaromaticity and Bonding in the Low-Lying Electronic States of S2 N2.},
  author={Peter B Karadakov and Muntadar A H Al-Yassiri and David L. Cooper},
  journal={Chemistry},
  year={2018},
  volume={24 63},
  pages={
          16791-16803
        }
}
Aromaticity, antiaromaticity and chemical bonding in the ground (S0 ), first singlet excited (S1 ) and lowest triplet (T1 ) electronic states of disulfur dinitride, S2 N2 , were investigated by analysing the isotropic magnetic shielding, σiso (r), in the space surrounding the molecule for each electronic state. The σiso (r) values were calculated by state-optimized CASSCF/cc-pVTZ wave functions with 22 electrons in 16 orbitals constructed from gauge-including atomic orbitals (GIAOs). The S1 and… CONTINUE READING
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