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Structural Investigation, Hirshfeld Surfaces and 3D Interaction Energy Analysis of the Compound 3-aryl-2-cyanoprop-2-enoic Acid

Author

Listed:
  • N. R. Sreenatha
  • A. S. Harisha
  • D. P. Ganesha
  • T. N. Mahadeva Prasad
  • G. B. Thippeswamy
  • B. N. Lakshminarayana

Abstract

The single-crystal XRD investigation shows that, an entitled compound is crystallized in a triclinic lattice of P1 space group. Inthe crystal, the molecular units are organized by a weak intermolecular C-H. . . O and C-H. . . N interactions. The interactions wereexplored by a three dimensional Hirshfeld surfaces mapped on different properties. The associative two-dimensional fingerprintgraphs are generated to indicate the major driving force of crystal packing. The three dimensional interaction energies are calculatedfor the intermolecular interactions using the energy density wave function of B3LYP/6-31G(d,p) and reported herein.

Suggested Citation

  • N. R. Sreenatha & A. S. Harisha & D. P. Ganesha & T. N. Mahadeva Prasad & G. B. Thippeswamy & B. N. Lakshminarayana, 2022. "Structural Investigation, Hirshfeld Surfaces and 3D Interaction Energy Analysis of the Compound 3-aryl-2-cyanoprop-2-enoic Acid," European Journal of Applied Physics, European Open Science, vol. 4(4), pages 12-23, July.
    • Handle: RePEc:epw:physic:v:4:y:2022:i:4:id:11189
    DOI: 10.24018/ejphysics.2022.4.4.189
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