Insight into the reactive properties of newly synthesized 1,2,4-triazole derivative by combined experimental (FT-IR and FR-Raman) and theoretical (DFT and MD) study

Mary, Y. Sheena; Al-Omary, Fatmah A. M.; Mostafa, Gamal A. E.; El-Emam, Ali A.; Manjula, P. S.; Sarojini, B. K.; Narayana, B.; Armaković, Stevan; Armaković, Sanja J.; Alsenoy, C. Van

doi:10.1016/j.molstruc.2017.04.001

Cited by 13 publications

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“…Further short contacts through lone pairs of N2⋅⋅⋅S1 (3.327(3) Å) on the rings between the adjacent chains along the a ‐axis give rise to a two‐dimensional network structure (Figure S2); details of these interactions are presented in Table . The thione tautomer in the solid state was further confirmed from the IR spectrum (Figure S3) which showed no assignable S─H band at around 2610 cm −1 , but a sharp band at 1260 cm −1 attributable to the normal mode of the C═S stretching vibration …”

Section: Resultsmentioning

confidence: 85%

Structural studies and cytotoxic activity of a new dinuclear coordination compound of palladium(II)–2,2′:6′,2″‐terpyridine with rigid dianionic 1,2,4‐triazole‐3‐sulfonate linker

Büyükekşi

Erkısa

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et al. 2018

Applied Organom Chemis

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A new dinuclear coordination compound of palladium(II), [Pd2(terpy)2(μ‐tas‐N1,N4)]SO4⋅11H2O (1), was synthesized by tethering a doubly deprotonated 1,2,4‐triazole‐3‐sulfonate (tas) linker generated in situ via oxidation of 1,2,4‐triazole‐3‐thione (tat) under the synthetic conditions. X‐ray diffraction analysis reveals that tat molecules adopt the thione form in the solid state, and are combined in infinite chains by symmetrically related classical intermolecular hydrogen bonds N1─H1⋅⋅⋅S1, N3─H3⋅⋅⋅N2 to give rise to R22(7) pattern in one‐dimensional chains along the b‐axis propagating along the a‐axis. Further short contacts through lone pairs of N2⋅⋅⋅S1 on the rings between the adjacent chains along the a‐axis lead to a two‐dimensional network structure. Compound 1 was characterized using infrared, 1H NMR and UV–visible spectroscopies, electrospray ionization mass spectrometry and X‐ray crystallography. The crystal structure determination of 1 reveals that the Pd(II) ions are coordinated with four nitrogen atoms: three from terpy and one from tas acting as an end‐to‐end (μ‐1,4) bridging ligand. The Pd(II) ions in 1 adopt a distorted square planar geometry. The anti‐growth effect of 1 was tested on colorectal cancer (HCT‐15), non‐small‐cell lung cancer (A549), prostate cancer (PC‐3) and cervical cancer (HeLa) cell lines using sulforhodamine B viability assay. The cytotoxic effect was further confirmed using adenosine triphosphate viability assay. Compound 1 shows a promising cytotoxic activity in the diverse cancer cell models in vitro (p <0.0001).

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Section: Resultsmentioning

confidence: 85%