TY - JOUR
T1 - Synthesis, X-ray Crystallography, spectroscopic Analysis, DFT Calculations, Hirshfeld surface Analysis, and evaluation of Electric, Dielectric, and cytotoxic properties of a new hybrid compound (C4H12N)4(H3P2O7)2H2P2O7·2H2O
AU - Oueslati, Yathreb
AU - El Bakri, Youness
AU - Valkonen, Arto
AU - Anouar, El Hassane
AU - Smirani, Wajda
N1 - Publisher Copyright:
© 2023 Elsevier B.V.
PY - 2023/10
Y1 - 2023/10
N2 - This document undertakes the study of novel organic–inorganic diphosphate of formula (C4H12N)4(H3P2O7)2H2P2O7·2H2O (1), after using acid-base assays, the method of low-speed evaporation at room temperature was applied to obtain the results. To provide thorough information regarding the material's crystallographic structure, single crystal X-ray diffraction (SC-XRD) analysis was used. The theoretical technique known as density functional theory (DFT) underpins the experimental outputs. The electronic delocalization in 1, inter- and intra-molecular interactions, and conjugative interactions in and between fragments and moieties of 1 were identified through the analysis of its corresponding molecular electrostatic potential (MEP), frontier molecular orbitals, atoms in molecule charges (AIM) and natural bond orbital (NBO). In addition to Hirshfeld surface analysis, which has been used for measuring and displaying intermolecular interactions, infrared spectroscopy (IR), thermal analysis (TG-DTA), and dielectric properties were also studied. Cell viability tests were carried out to get a sense of how the current compound could be used in biology.
AB - This document undertakes the study of novel organic–inorganic diphosphate of formula (C4H12N)4(H3P2O7)2H2P2O7·2H2O (1), after using acid-base assays, the method of low-speed evaporation at room temperature was applied to obtain the results. To provide thorough information regarding the material's crystallographic structure, single crystal X-ray diffraction (SC-XRD) analysis was used. The theoretical technique known as density functional theory (DFT) underpins the experimental outputs. The electronic delocalization in 1, inter- and intra-molecular interactions, and conjugative interactions in and between fragments and moieties of 1 were identified through the analysis of its corresponding molecular electrostatic potential (MEP), frontier molecular orbitals, atoms in molecule charges (AIM) and natural bond orbital (NBO). In addition to Hirshfeld surface analysis, which has been used for measuring and displaying intermolecular interactions, infrared spectroscopy (IR), thermal analysis (TG-DTA), and dielectric properties were also studied. Cell viability tests were carried out to get a sense of how the current compound could be used in biology.
KW - Density functional theory
KW - Dielectric properties, Cytotoxicity assays
KW - Hirshfeld surface analysis
KW - Single crystal XRD
UR - http://www.scopus.com/inward/record.url?scp=85167407813&partnerID=8YFLogxK
U2 - 10.1016/j.inoche.2023.111185
DO - 10.1016/j.inoche.2023.111185
M3 - Article
AN - SCOPUS:85167407813
SN - 1387-7003
VL - 156
JO - Inorganic Chemistry Communications
JF - Inorganic Chemistry Communications
M1 - 111185
ER -