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, Y., Kansız, S., Valkonen, A., Sahbani, T., Dege, N., & Smirani, W. (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. https://doi.org/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

Publication open access: Not open

Publication channel open access:

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

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Ministry reporting: Yes

Reporting Year: 2019

JUFO rating: 1