Synthesis, characterization, single crystal XRD, Hirshfeld surfaces, 3D energy framework calculations and DFT studies of ethanone and propanone derivatives of N-substituted pyrazolines

The spectroscopic and single crystal X-ray diffraction characteristic of ethanone and propanone derivatives of pyrazolines derived from (2E)-3-(Anthracen-9-yl)-1-(thiophen-2-yl) prop-2-en-1-one have been discussed. Using the computational techniques, Hirshfeld surfaces analysis was carried to reveal the intermolecular interactions contribution. The two-dimensional fingerprint plots and electrostatic potential were generated as evidence to the intermolecular interactions. Whereas topology surfaces; shape index and curvedness were examined to conclude the pi center dot center dot center dot pi stacking interactions associated with atoms and 3D energy framework calculations results were estimated that intermolecular interaction energies and topologies of the pair-wise fragments. Using the density functional theory (DFT) studies, structural, electronic and photo-physical properties of the two synthesized organic molecules were evaluated. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

The study investigates the spectroscopic and single crystal X-ray diffraction characteristics of pyrazolines derivatives from (2E)-3-(Anthracen-9-yl)-1-(thiophen-2-yl) prop-2-en-1-one in ethanone and propanone. Computational techniques were used to reveal intermolecular interactions contributions and evaluate pi stacking interactions associated with atoms. Density functional theory studies were conducted to analyze the structural, electronic, and photo-physical properties of the organic molecules.