Crystal structure and theoretical studies on quinoline phosphate

The crystal structure of (C9H7N) H3PO4 (QP) was determined from single crystals obtained by slow evaporation methods (space group Pi; a = 7.5508(3) angstrom, b = 7.9705(3) angstrom, c = 8.6849(3) angstrom; alpha = 77.3725(18)degrees, beta = 82.6225(19)degrees, gamma = 74.9829(19)degrees). The crystal structure of QP is built up from infinite hydrogen bonding inorganic chains of (H3PO4)n lay parallel to the an axis, which are also connected to the quinoline rings through hydrogen bonds in a 3D arrangement. The structure was examined through atoms in molecules (AIM) topological and Hirshfeld surface (HS) analyses and its molecular structure optimized by theoretical density functional (DFT) calculations. The QP observed IR absorptions between 4000 and 400 cm(-1) were assigned on the basis of the calculated theoretical vibrational modes. (C) 2017 Elsevier B.V. All rights reserved.