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).
CITATION STYLE
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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