A1 Journal article (refereed)
Synthesis, crystal structure, DFT calculations, Hirshfeld surface, vibrational and optical properties of a novel hybrid non-centrosymmetric material (C10H15N2)2H2P2O7 (2019)
Oueslati, Yathreb; Kansız, Sevgi; Valkonen, Arto; Sahbani, Thameur; Dege, Necmi; Smirani, Wajda (2019) Synthesis, crystal structure, DFT calculations, Hirshfeld surface, vibrational and optical properties of a novel hybrid non-centrosymmetric material (C10H15N2)2H2P2O7. Journal of Molecular Structure, 1196, 499-507. DOI: 10.1016/j.molstruc.2019.06.110
JYU authors or editors
Publication details
All authors or editors: Oueslati, Yathreb; Kansız, Sevgi; Valkonen, Arto; Sahbani, Thameur; Dege, Necmi; Smirani, Wajda
Journal or series: Journal of Molecular Structure
ISSN: 0022-2860
eISSN: 1872-8014
Publication year: 2019
Volume: 1196
Pages range: 499-507
Publisher: Elsevier
Publication country: Netherlands
Publication language: English
DOI: https://doi.org/10.1016/j.molstruc.2019.06.110
Open Access: Publication channel is not openly available
Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/65129
Abstract
This present work undertakes the study of a novel organic–inorganic hybrid material, which has been obtained successfully by an acid-base reaction at room temperature and structurally studied by the single crystal X-ray diffraction method. (C10H15N2)2H2P2O7 crystallizes in the triclinic system with the non-centrosymmetric space group P1 with the following lattice parameters: a = 5.9159(2) Å, b = 13.8451(6) Å, c = 14.5973(5) Å, α = 74.507(2)°, β = 89.980(2)°, γ = 89.231(2)° with V = 1152.06(8) Å3 and Z = 2. The X-ray structural analysis supported by a detailed Hirshfeld 2D fingerprint plots has been performed to elucidate the different inter-contacts in the crystal structure mainly associated with N–H⋯O, O–H⋯O and C–H⋯O between the different entities. An infrared spectrum was registered to reveal the vibrational modes of the title compound. The optical measurements have been carried out at room temperature. Theoretical calculations, which are quantum chemical techniques, based in density functional theory (DFT) method in the ground state will be devoted to study the vibrational frequencies and structural parameters of the investigated molecule by using DFT/B3LYP/6-311G(d,p) basis set. The calculated geometric parameters and vibrational frequencies are in good line with their experimental data.
Free keywords: non-centrosymmetric hybrid material; crystal structure; DFT; MEP; Mulliken charges; HOMO-LUMO
Contributing organizations
Related projects
- Robust S...I+...S Halogen Bonded Supramolecular Assemblies (research costs)
- Valkonen, Arto
- Academy of Finland
Ministry reporting: Yes
Reporting Year: 2019
JUFO rating: 1