Synthesis, crystal structure, quantum calculation and Hirshfeld surface analysis of 4-bromoanilinium oxalate hemihydrate single crystal Articles uri icon


  • Raut, Siddheshwar D.
  • Ubaidullah, Mohd
  • Shaikh, Shoyebmohamad F.
  • Abdulhameed, Meera Moydeen
  • Tyagi, Akshi
  • Kumar, Dinesh

publication date

  • January 2022


  • 1252

International Standard Serial Number (ISSN)

  • 0022-2860


  • (copyright) 2021 Elsevier B.V.In this work, a new anilinium derivative material was synthesized, and the structural properties were explored through single crystal X-ray diffraction analysis with density functional theory calculation support. The 4-bromoanilinium oxalate hemihydrate crystallizes in the monoclinic C2/c space group. The N[sbnd]H···O hydrogen bond along the c-axis was found as the strongest intermolecular interaction. The ground-state geometry and the molecular properties of the molecule were calculated using the B3LYP/6¿31G+(d,p) level of theory. The lone pair electron transition, intramolecular and intermolecular interactions are studied from natural bond orbital analysis. The superior intermolecular interactions O[sbnd]H···H/N[sbnd]H····O are quantitatively examined from Hirshfeld surface analysis. The dipole moment, polarizability and first order hyperpolarizability of the material is 28 times larger than of typical organic molecule urea.


  • aniline; dft; hirshfeld surface analysis; hydrogen bond; single crystal