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  3. Volume 15, Number 3, 2021
  4. One-Dimensional Hydrogen-Bonded N–H…O in the Hybrid Phosphate: Hirshfeld Surface Analysis and DFT Quantum Chemical Calculations

One-Dimensional Hydrogen-Bonded N–H…O in the Hybrid Phosphate: Hirshfeld Surface Analysis and DFT Quantum Chemical Calculations

JCCT.
2021;
Volume 15, Number 3
: pp. 359–368
https://doi.org/10.23939/chcht15.03.359
Authors:
  1. Abdellatif Rafik
  2. Hafid Zouihri
  3. Taoufiq Guedira
1
Laboratory of Materials, Electrochemistry and Environment Faculty of Sciences, Chemistry Department, Ibn Tofail University
2
Laboratory of Materials Chemistry and Biotechnology of Natural Products, Moulay Ismail University
3
Laboratory of Materials, Electrochemistry and Environment Faculty of Sciences, Chemistry Department, Ibn Tofail University

In the present work the 3D-supramolecular network is stabilized by N–H…O and O–H…O hydrogen bonds, by O…N interactions involving the organic cation and inorganic anion as checked by Hirshfeld surface analysis. The van der Waals contacts play a key role in the consolidation of the packing of 4-chloro-2-methylanilinium dihydrogenphosphate[4-CMDHP] structure. In order to support experimental results, density functional theory calculations have been performed using B3LYP functional with 3-21 G basis set. All of the obtained theoretical results are in a perfect agreement with the experimental ones. Furthermore, nonlinear optical behavior of 4-CMDHP has been investigated by determining the Hirshfeld surface, density of states and HOMO-LUMO energy gap using the same basis set. Finally, the molecular electrostatic potential surface of 4-CMDHP molecule was simulated and discussed.

band gap
fingerprint plots
Hirshfeld surface
hybrid
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