Structure, Hirshfeld surface and theoretical study of a new inorganic organic arsenate compound NaH2AsO4•(C12H8N2)•1.5H2O

A new arsenate, NaH2AsO4 center dot(C12H8N2)center dot 1.5H(2)O(1) is discussed with respect to its molecular structure derived by single-crystal X-ray diffraction, Hirshfeld surface analysis, and DFT calculations of electronic as well as spectral properties. The arsenate is synthesized from reacting Na2HAsO4 center dot 7H(2)O with 1,10-phenantroline. The structure of compound 1 crystallizes in the monoclinic crystal system with C2/c space group and unit cell parameters: a = 20.4402(17) angstrom, b = 6.7392(3) angstrom, c = 20.3528(17) angstrom, beta = 96.007(4)degrees. The study of intermolecular interactions using Hirshfeld surfaces analysis has confirmed that the hydrogen bonding interactions play the dominating role in the stability of the compound. The analysis of electronic structure allowed classifying this compound among the semiconductors. The study of the reactivity using molecular modelling confirms the good electrophilic and nucleophilic reactivity. Calculated energies and thermodynamic functions for the compound revealed significant evolution with temperature. An important evolution of potential energy, kinetic energy and the total energy of 1 was confirmed by the molecular dynamics simulation. (C) 2019 Elsevier B.V. All rights reserved.