Growth, structural, Hirshfeld surface analysis, DFT validation on the crystal structure of 1, 10-Phenanthrolin-1-ium-5,6-dione perchlorate monohydrate

Abstract

• A new molecular salt phendione perchlorate monohydrate has been synthesized using solvent intervened crystallization method. • Hirshfeld surface and 2D fingerprint plot analysis showed the percentage contributions of frail intermolecular connection and showed the enhanced molecular association. • DFT calculations exposed that PHDI had higher stability, electron affinity, ionization potential, and nucleophilicity. • Mulliken charges on phenanthroline ring in PHDI additionally affirmed the balanced arrangement with a slight contortion. 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 C 12 H 9 ClN 2 O 7 and Monoclinic Crystal system. The Space group P2(1)/n and unit cell dimensions a = 10.803(16) Å, α = 90°, b = 9.964(15) Å, β = 92.957(17)°, c = 12.184(18) Å, 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.