Exploring the simultaneous σ-hole/π-hole bonding characteristics of a Br...π interaction in an ebselen derivative via experimental and theoretical electron-density analysis

  • Shukla R
  • Claiser N
  • Souhassou M
  • et al.
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Abstract

In this study, the nature and characteristics of a short Br...π interaction observed in an ebselen derivative, 2-(2-bromophenyl)benzo[ d ][1,2]selenazol-3(2 H )-one, has been explored. The electronic nature of this Br...π interaction was investigated via high-resolution X-ray diffraction and periodic density functional theory calculations using atoms-in-molecules (AIM) analysis. This study unravels the simultaneous presence of σ-hole and π-hole bonding characteristics in the same interaction. The dual characteristics of this unique Br...π interaction are further established via molecular electrostatic potentials (MESPs) and natural bond orbitals (NBOs).

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Shukla, R., Claiser, N., Souhassou, M., Lecomte, C., Balkrishna, S. J., Kumar, S., & Chopra, D. (2018). Exploring the simultaneous σ-hole/π-hole bonding characteristics of a Br...π interaction in an ebselen derivative via experimental and theoretical electron-density analysis. IUCrJ, 5(5), 647–653. https://doi.org/10.1107/s2052252518011041

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