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

authors

  • RAUT, SIDDHESHWAR D.
  • UBAIDULLAH, MOHD
  • SHAIKH, SHOYEBMOHAMAD F.
  • ABDULHAMEED, MEERA MOYDEEN
  • PANDIT, BIDHAN
  • TYAGI, AKSHI
  • KUMAR, DINESH

publication date

  • March 2022

start page

  • 1

end page

  • 7

issue

  • 132087

volume

  • 1252

International Standard Serial Number (ISSN)

  • 0022-2860

Electronic International Standard Serial Number (EISSN)

  • 1872-8014

abstract

  • 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 Nsingle bondH···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/6-31+(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 Osingle bondH···H/Nsingle bondH····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.

subjects

  • Materials science and engineering

keywords

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