S. Kumaresan, R. Asha, J. M. Libiyal
May 1, 2021
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Chemical Data Collections
Abstract
Abstract The synthesis of molecular salts of 1,10-phenanthroline-5,6-dione (PHDI) with perchloric acid by solvent mediated crystallization. Single crystal X-ray diffraction (SCXRD) has been the most reliable technique in structural determination and for a better understanding of the structural properties of the compound. The molecular formula of the cocrystal is C12H9ClN2O7 and Monoclinic Crystal system. The Space group P2(1)/n and unit cell dimensions a = 10.803(16) A, α=90°, b = 9.964(15) A, β = 92.957(17)°, c = 12.184(18) A, γ = 90°. The Hirshfeld surface evaluation was led to examine intermolecular connections and related with 2D fingerprint plots revealing the overall contributions of the interactions present in the crystal design. Quantum chemical evaluations giving electron-density plots of HOMO and LUMO molecular orbitals and molecular electrostatic potentials (MEP) were also computed, both with the DFT/B3LYP/6–311 G++(d,p) basis set.