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



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Submitted Jun 24, 2022
Published Jul 21, 2022
10.24018/ejphysics.2022.4.4.189

Abstract viewed = 237 times

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

Keywords: Fingerprint graphs, Hirshfeld surfaces, Interaction energies, Single crystal XRD

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