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

N. R. Sreenatha, A. S. Harisha, D. P. Ganesha, T. N. Mahadeva Prasad, G. B. Thippeswamy and B. N. Lakshminarayana
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N. R. Sreenatha: Government Engineering College, India
A. S. Harisha: Alkem Laboratories Ltd, R&D Centre, India
D. P. Ganesha: Adichunchanagiri Institute of Technology, India
T. N. Mahadeva Prasad: Government First Grade College, India
G. B. Thippeswamy: Maharani’s Science College for Women, India
B. N. Lakshminarayana: Adichunchanagiri Institute of Technology, India

European Journal of Applied Physics, 2022, vol. 4, issue 4, 12-23

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.

Keywords: Fingerprint graphs; Hirshfeld surfaces; Interaction energies; Single crystal XRD (search for similar items in EconPapers)
Date: 2022
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Persistent link: https://EconPapers.repec.org/RePEc:epw:physic:v:4:y:2022:i:4:id:11189

DOI: 10.24018/ejphysics.2022.4.4.189

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