Periodic DFT modeling and vibrational analysis of silver(I) cyanide complexes of thioureas

Ahmad, Saeed; Georgieva, Ivelina; Hanif, Muhammad; Monim-ul-Mehboob, Muhammad; Munir, Shaukat; Sohail, Ahsan; Isab, Anvarhusein A.

doi:10.1007/s00894-019-3970-2

Cited by 10 publications

(3 citation statements)

References 22 publications

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“…The bond angles around the Ag(I) center lie between 72.8 (4) and 105.49 (2) • . This type of coordination has been observed in related silver(I) complexes [46,49]. Q12 has a molecule of the disordered ligand, an Ag(I) metal center and a molecule of the trifluoromethanesulfonate anion in the asymmetric unit.…”

Section: Synthesis and Characterization Of The Complexesmentioning

confidence: 52%

Quinoline Functionalized Schiff Base Silver (I) Complexes: Interactions with Biomolecules and In Vitro Cytotoxicity, Antioxidant and Antimicrobial Activities

et al. 2021

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A series of fifteen silver (I) quinoline complexes Q1–Q15 have been synthesized and studied for their biological activities. Q1–Q15 were synthesized from the reactions of quinolinyl Schiff base derivatives L1–L5 (obtained by condensing 2-quinolinecarboxaldehyde with various aniline derivatives) with AgNO3, AgClO4 and AgCF3SO3. Q1–Q15 were characterized by various spectroscopic techniques and the structures of [Ag(L1)2]NO3Q1, [Ag(L1)2]ClO4Q6, [Ag(L2)2]ClO4Q7, [Ag(L2)2]CF3SO3Q12 and [Ag(L4)2]CF3SO3Q14 were unequivocally determined by single crystal X-ray diffraction analysis. In vitro antimicrobial tests against Gram-positive and Gram-negative bacteria revealed the influence of structure and anion on the complexes′ moderate to excellent antibacterial activity. In vitro antioxidant activities of the complexes showed their good radical scavenging activity in ferric reducing antioxidant power (FRAP). Complexes with the fluorine substituent or the thiophene or benzothiazole moieties are more potent with IC50 between 0.95 and 2.22 mg/mL than the standard used, ascorbic acid (2.68 mg/mL). The compounds showed a strong binding affinity with calf thymus-DNA via an intercalation mode and protein through a static quenching mechanism. Cytotoxicity activity was examined against three carcinoma cell lines (HELA, MDA-MB231, and SHSY5Y). [Ag(L2)2]ClO4Q7 with a benzothiazole moiety and [Ag(L4)2]ClO4Q9 with a methyl substituent had excellent cytotoxicity against HELA cells.

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Section: Synthesis and Characterization Of The Complexesmentioning

confidence: 52%

Quinoline Functionalized Schiff Base Silver (I) Complexes: Interactions with Biomolecules and In Vitro Cytotoxicity, Antioxidant and Antimicrobial Activities

et al. 2021

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“…The symmetrical for Ccarbene-N stretching frequency in the benzimidazole group observed intense at 1397 cm −1 [48,49]. According to the literature, Ag-C stress vibrations are expected in the frequency region of 400-155 cm −1 [50].…”

Section: Ftir Studymentioning

confidence: 99%

A Novel Ag-N-Heterocyclic Carbene Complex Bearing the Hydroxyethyl Ligand: Synthesis, Characterization, Crystal and Spectral Structures and Bioactivity Properties

et al. 2020

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In this study, a novel silver N-heterocyclic carbene (Ag-NHC) complex bearing hydroxyethyl substituent has been synthesized from the hydroxyethyl-substituted benzimidazolium salt and silver oxide by using in-situ deprotonation method. A structure of the Ag-NHC complex was characterized by using UV-Vis, FTIR, 1H-NMR and 13C-NMR spectroscopies and elemental analysis techniques. Also, the crystal structure of the novel complex was determined by single-crystal X-ray diffraction method. In this paper, compound 1 showed excellent inhibitory effects against some metabolic enzymes. This complex had Ki of 1.14 0.26 µM against human carbonic anhydrase I (hCA I), 1.88±0.20 µM against human carbonic anhydrase II (hCA I), and 10.75±2.47 µM against α-glycosidase, respectively. On the other hand, the Ki value was found as 25.32±3.76 µM against acetylcholinesterase (AChE) and 41.31±7.42 µM against butyrylcholinesterase (BChE), respectively. These results showed that the complex had drug potency against some diseases related to using metabolic enzymes.

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“…2,9 A large number of structural studies of metal complexes with a thiourea ligand have been done, 1,2,3,4,8,9 whereas studies on the spectroscopic and crystal structures of metal complexes containing thiourea and cyano ligands are limited. 10,11,12 The cyano ligand is a multifaceted ligand that can act as σ-donor and π-acceptor. Using donor atoms, the cyano anion (CN -) can either provide monodentate (C-) or bidentate (C-, N-) coordination to metal atoms and act as a bridge ligand (M-CN-M') with the participation of both donor atoms.…”

Section: Introductionmentioning

confidence: 99%

Preparation and Characterisation of the Cyano-Bridged Transition Metal Complexes Using N,N-Diethyl Thiourea as a Ligand

Karaağaç

2021

S.Afr.j.chem.

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New cyano bridged transition metal complexes, [Cu(detu)4Ni(CN)4]-2H2O (1) and [Zn(H2O)(detu)Ni(CN)4]-2H2O (2) (detu = N, N' diethyl thiourea) have been synthesised in powder form. Their structures were illuminated by using spectroscopic, thermal and elemental analysis techniques. The nickel atom exhibits square planar geometry in these complexes by coordinating with the cyano group's nitrogen atoms. The copper atom of 1 is six coordinated with two bridging cyano groups and four detu ligands. In contrast, the zinc atom of 2 is six coordinated with four bridging cyano groups, one detu ligand and one aqua ligand. In addition, the structure of 2 is formed from polymeric layers of |Zn-Ni(CN)41 „ with the detu and aqua ligands bonded to the zinc atom. Thermal stabilities and decomposition products of 1 and 2 were examined in the static air atmosphere between 30 and 900 °C. Keywords: btetracyanonickelate(II) complex, N,N'-diethyl thiourea, cyano-bridged complex, vibration spectra, thermal analysis.

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Periodic DFT modeling and vibrational analysis of silver(I) cyanide complexes of thioureas

Cited by 10 publications

References 22 publications

Quinoline Functionalized Schiff Base Silver (I) Complexes: Interactions with Biomolecules and In Vitro Cytotoxicity, Antioxidant and Antimicrobial Activities

Quinoline Functionalized Schiff Base Silver (I) Complexes: Interactions with Biomolecules and In Vitro Cytotoxicity, Antioxidant and Antimicrobial Activities

A Novel Ag-N-Heterocyclic Carbene Complex Bearing the Hydroxyethyl Ligand: Synthesis, Characterization, Crystal and Spectral Structures and Bioactivity Properties

Preparation and Characterisation of the Cyano-Bridged Transition Metal Complexes Using N,N-Diethyl Thiourea as a Ligand

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