Growth, crystal structure, Hirshfeld surface analysis, DFT studies, physicochemical characterization, and cytotoxicity assays of novel organic triphosphate

Abstract

A novel interesting organic-inorganic hybrid compound, named (1-phenylpiperazinium) trihydrogen triphosphate, with the formula (C 10 H 15 N 2 ) 2 H 3 P 3 O 10 has been obtained by low speed of evaporation at room temperature after using the ion exchange chemical procedure. To carry out a detailed crystallographic structure analysis, single-crystal X-ray diffraction has been reported. In the molecular arrangement, the different entities are held together through N-H … O, O-H … O and C-H … O hydrogen bonds, building up a three dimensional packing. Powder X-ray diffraction analysis is acquired to confirm the purity of the product. The nature and the proportion of intermolecular interactions were investigated by Hirshfeld surfaces analysis. In order to support the experimental results, a density functional theory (DFT) calculation were performed, using the Becke-3-Parameter-Lee-Yang-Parr (B3LYP) function with LANL2DZ basis set, and the data indicate the much agreement between the experimental and the theoretical results. Thus, the physicochemical properties were studied employing a variety of techniques (FT-IR, NMR, UV-Visible and photoluminescence). To get an insight of the possible employment of the present material in biology, cell viability assays were performed.

Anticancer and anti-metastasis activity of 1,25 dihydroxycholecalciferols and genistein in MCF-7 and MDA-MB-231 breast cancer cell lines

“…Cells were centrifuged for 5 min at 3000 rpm and then resuspended in 200 μl of annexin V-FITC binding buffer. Ten microlitres of propidium iodide (PI) was added in a cold bath, and then flow cytometry analysis was performed [ 18 , 19 ].…”

Quantum Chemical Insights into 2-[2-(Benzyloxy)benzylidene] malononitrile: DFT Analysis, MEP Surface Mapping, and HOMO-LUMO Energies

“…Selected geometric parameters are presented in Table 1, contributing to the comprehensive analysis of the compound's structural attributes. It's worth noting that the HOMO-LUMO (Highest Occupied Molecular Orbital -Lowest Unoccupied Molecular Orbital) energy gap, represented by ΔE, plays a crucial role in understanding the electronic transitions and reactivity of the compound [16][17]. A smaller ΔE often indicates enhanced electronic delocalization and a potentially higher reactivity, while a larger ΔE signifies greater stability.…”