A1 Journal article (refereed)
Crystal structure and electronic structure calculations of a novel organic triphosphate complex : excellent electrochemical properties with ultra-efficient lithium storage capacity (2024)

Makhlouf, J., El Bakri, Y., Bian, W., Ahsin, A., Al-Salahi, R., Valkonen, A., & Smirani, W. (2024). Crystal structure and electronic structure calculations of a novel organic triphosphate complex : excellent electrochemical properties with ultra-efficient lithium storage capacity. New Journal of Chemistry, 48(23), 10507-10521. https://doi.org/10.1039/d4nj00461b

JYU authors or editors

Publication details

All authors or editors: Makhlouf, Jawher; El Bakri, Youness; Bian, Wensheng; Ahsin, Atazaz; Al-Salahi, Rashad; Valkonen, Arto; Smirani, Wajda

Journal or series: New Journal of Chemistry

ISSN: 1144-0546

eISSN: 1369-9261

Publication year: 2024

Publication date: 23/05/2024

Volume: 48

Issue number: 23

Pages range: 10507-10521

Publisher: Royal Society of Chemistry

Publication country: United Kingdom

Publication language: English

DOI: https://doi.org/10.1039/d4nj00461b

Publication open access: Not open

Publication channel open access: 

Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/98822

Abstract

A new organic–inorganic hybrid molecule, cyclohexyl ammonium dihydride triphosphate, was synthesized at room temperature with slow evaporation, yielding a new triphosphate with the formula HO10P3·(C6H14N)4·2(H2O) using a chemical ion exchange process. Detailed crystal structure analysis by single crystal X-ray diffraction has been reported, and different units in the molecular arrangement are held together by N–H⋯O and O–H⋯O hydrogen bonds to form a three-dimensional structure. Spectroscopic analysis including FT-IR, UV-visible, and ATD/ATG were also employed to characterize the complex. Explorations of impedance spectroscopy on HO10P3·(C6H14N)4·2(H2O) show fascinating electrical behavior, which reveals that the triphosphate component can be used as an electronic chip and under certain conditions; this semiconductor can act as a conductor, which can be considered as a pure element. Electrochemical impedance spectroscopy (EIS) and cyclic voltammetry (CV) measurements were performed. Electronic structure calculations were performed using the ωB97XD/def2tzvp method. In the thermodynamic study, the Gibbs free energy of formation, interaction energy, and enthalpy of formation were calculated. NBO charges and FMO study show the nature of the donor–acceptor part in the complex. Quantum theory of atoms in molecule (QTAIM) is employed to unfold the noncovalent interactions present in the complex. Optical and nonlinear optical (NLO) properties are determined by calculating polarizability and hyperpolarizability. Hirshfeld surface (HS) analysis reveals the strength and nature of elemental interactions in crystal packing. Theoretical findings are compatible with the experimental study.

Keywords: molecules; crystals; chemical synthesis; inorganic compounds; organic compounds; phosphates; semiconductors; electrodes; electrochemistry

Contributing organizations

Ministry reporting: Yes

VIRTA submission year: 2024

Preliminary JUFO rating: 1