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4,5-Dihydro-imidazol-2-ylidene-linked palladium complexes as catalysts for the direct C-H bond arylation of azoles
(Wiley, 2022) Kaloglu, Murat; Ozdemir, Namik; Ozdemir, Ismail
Recently, PEPPSI-type palladium-complexes bearing N-heterocyclic carbene (NHC) ligand have commonly been used as the effective catalysts in the direct arylation of heteroaromatic compounds. In most of previous studies catalyzed by such complexes, unsaturated ring carbene ligands such as benzo[d]imidazol-2-ylidene and imidazol-2-ylidene were used. However, the use of saturated ring carbene ligands such as 4,5-dihydro-imidazol-2-ylidene has been highly limited. Therefore, in this study, four novel 4,5-dihydro-1H-imidazolium salts were synthesized as saturated ring carbene precursors. Then, well-defined air- and moisture-stable four novel PEPPSI-type palladium-complexes with 4,5-dihydro-imidazol-2-ylidene ligands were prepared. All synthesized carbene precursors and palladium-complexes were structurally characterized by different spectroscopic and analytical techniques. Further structural characterization of two of the palladium-complexes was performed by single-crystal X-ray diffraction. Next, the palladium-complexes were tested in the direct arylation of azoles such as 4,5-dimethylthiazole and 1-methyl-1H-imidazole with (hetero)aryl halides in presence of 1 mol% catalyst loading at 120 degrees C. The results showed that these novel palladium complexes are effective catalysts.
An Eco-friendly Approach to C-H Bond Activation through Microwave Irradiation Employing Synthesized Palladium-PEPPSI-NHC Complexes
(Amer Chemical Soc, 2025) Slimani, Ichraf; Ozdemir, Ismail; Gurbuz, Nevin; Alici, Bulent; Arslan, Nahide Burcu; Ozdemir, Namik
The formation of carbon-carbon bonds constitutes one of the most fundamental synthetic operations in organic chemistry. Arylation of heteroarenes through C-H bond activation using Pd-PEPPSI complexes as catalysts was widely performed using the classical heating method. However, the use of this heating method is associated with an unfavorable environmental profile, as they generally use a high reaction temperature, a high catalyst load, and a long reaction time. Herein, we disclose the synthesis of new Pd-PEPPSI-NHC complexes bearing NHC ligands, which were tested as a catalyst in the arylation of 2-acethylfuran and 2-acethylthiophene with different aryl bromides using microwave irradiation. This novel method provides access to the biaryl scaffolds in good yields using 0.5 mol % as catalyst loading and at 110 degrees C. The structure of the five palladium(II) complexes has been elucidated through NMR 1H, 13C, and FT-IR spectroscopy. Furthermore, the square-planar geometry of the organometallic ion was confirmed by single-crystal X-ray diffraction carried out on complexes 3b and 3e.
Antimicrobial activities of bis-(N-alkylbenzimidazole)-cobalt(II) and zinc (II) complexes
(Elsevier, 2023) Sahin, Neslihan; Ustuen, Elvan; Ozdemir, Ilknur; Gunal, Selami; Ozdemir, Namik; Bulbul, Hakan; Gurbuz, Nevin
Eight benzimidazole precursors (L), namely 1-allyl-benzimidazole, 1-methallyl-benzimidazole, 1-isopropyl-benzimidazole, 1-(3-methyloxetan-3-yl)methyl-benzimidazole, 1-allyl-5,6-dimethyl-benzimidazole, 1-methallyl-5,6dimethyl-benzimidazole, 1-isopropyl-5,6-dimethyl-benzimidazole and 1-(3-methyloxetan-3-yl)methyl-5,6dimethyl-benzimidazole, were coordinated to cobalt(II) and zinc(II) cations to form complexes of the type [MCl2L2]. Single-crystal X-ray structures were determined for two cobalt(II) and for one zinc(II) complexes and confirmed their tetrahedral molecular geometry. The antibacterial and antifungal activities of these two series of cobalt(II) and zinc(II) complexes were studied against Gram-negative (Escherichia coli, Pseudomonas aeruginosa, Acinetobacter baumannii and Klebsiella pneumoniae), Gram-positive (Staphylococcus aureus, methicillin-resistant S. aureus and Enterococcus faecalis) bacteria and fungal strains (Candida albicans and Candida glabrata). Overall, cobalt(II) complexes were more effective than the zinc(II) complexes against all microorganisms. The most significant results were obtained with the two dichloro-bis(1-allyl-5,6-dimethylbenzimidazole)-cobalt(II) and dichloro-bis(1-methallyl-5,6-dimethylbenzimidazole)-cobalt(II) complexes against Candida albicans and Candida glabrata fungi with measured minimal inhibitory concentrations as low as 0.024 mu mol/mL, values close to those obtained with the commercially available drug Flucanozole (0.020 mu mol/mL).
Benzimidazol-2-ylidene ruthenium complexes for C-N bond formation through alcohol dehydrogenation
(Tubitak Scientific & Technological Research Council Turkey, 2023) Nawaz, Zahid; Gurbuz, Nevin; Zafar, Muhammed naveed; Ozdemir, Namik; Cetinkaya, Bekir; Ozdemir, Ismail
A low temperature hydrogen borrowing approach to generate secondary amines using benzimidazole-based N-heterocyclic carbene (BNHC) ruthenium complexes is reported. A series of the piano-stool complexes of the type [(eta 6-p-cymene)(BNHC)RuCl2] (1a-g) were synthesized via one-pot reaction of the NHC salt precursor, Ag2O, and [RuCl2(p-cymene)]2 and characterized using con-ventional spectroscopic techniques. The geometry of two precursors, [(eta 6-p-cymene)(Me4BnMe2BNHCCH2OxMe)RuCl2] (1f) and [(eta 6-p-cymene)(Me5BnMe2BNHCCH2OxMe)RuCl2] (1g), was studied by single crystal X-ray diffraction. These catalysts were found to dehydrogenate alcohols efficiently at temperatures as low as 50 degrees C to allow Schiff-base condensation and subsequent imine hydrogenation to afford secondary amines. Notably, this ruthenium-based procedure enables the N-alkylation of aromatic and heteroaromatic primary amines with a wide range of primary alcohols in excellent yields of up to 98%. The present methodology is green and water is liberated as the sole byproduct.
Benzimidazol-2-ylidene Silver Complexes: Synthesis, Characterization, Antimicrobial and Antibiofilm Activities, Molecular Docking and Theoretical Investigations
(Mdpi, 2023) Tutar, Ugur; Celik, Cem; Ustuen, Elvan; Ozdemir, Namik; Sahin, Neslihan; Semeril, David; Gurbuz, Nevin
Five silver(I) complexes, namely chloro[1-methallyl-3-benzyl)benzimidazol-2-ylidene] silver (6), chloro[1-methallyl-3-(2,3,5,6-tetramethylbenzyl)benzimidazol-2-ylidene]silver (7), chloro[1-methallyl-3-(3,4,5-trimethoxylbenzyl)benzimidazol-2-ylidene]silver (8), chloro[1-methallyl- 3-(naphthylmethyl)benzimidazol-2-ylidene]silver (9), and chloro [1-methallyl-3-(anthracen-9-yl- methyl)benzimidazol-2-ylidene]silver (10), were prepared starting from their corresponding benzimidazolium salts and silver oxide in 71-81% yields. A single-crystal X-ray structure of 7 was determined. These five Ag-NHC complexes were evaluated for their antimicrobial and biofilm formation inhibition properties. Complex 10 exhibited high antimicrobial activities comparable to those obtained with standard drugs such as Fluconazole in contact with Staphylococcus aureus, Enterococcus faecalis, Escherichia coli, Acinetobacter baumannii, and Candida albicans. The latter complex has been shown to be very efficient in antibiofilm activity, with 92.9% biofilm inhibition at 1.9 mu g/mL on Escherichia coli. Additionally, the molecules were optimized with DFT-based computational methods for obtaining insight into the structure/reactivity relations through the relative energies of the frontier orbitals. The optimized molecules were also analyzed by molecular docking method against DNA gyrase of Escherichia coli and CYP51 from Candida albicans.
Benzotriazole functionalized N-heterocyclic carbene-silver(I) complexes: Synthesis, cytotoxicity, antimicrobial, DNA binding, and molecular docking studies
(Pergamon-Elsevier Science Ltd, 2018) Onar, Gulnihan; Karatas, Mert Olgun; Balcioglu, Sevgi; Tok, Tugba Taskin; Gurses, Canbolat; Kilic-Cikla, Isin; Ozdemir, Namik
In this study, six [Ag(NHC)(2)](+)[AgCl2](-) type silver complexes were synthesized by the reaction of corresponding carbene precursor and Ag2O. One [Ag(NHC)(2)]+NO3- type complex was synthesized by the anion exchange reaction of corresponding silver-NHC and NaNO3. The synthesized complexes were characterized by H-1 NMR, C-13 NMR and IR spectroscopic methods, and elemental analysis. X-ray crystal structure of 5a was also reported. Cytotoxicities of all compounds were evaluated against human breast (MCF-7) and colorectal (Caco-2) cancer cell lines and non-cancer mouse fibroblast (L-929) cell lines. All complexes performed stronger activity against both cancer cell lines than standard compound cisplatin while complex 3b performed nearly equal cytotoxicity to cisplatin against non-cancer L-929. Antimicrobial effects of all compounds were evaluated against Escherichia coli, Bacillus subtilis and Candida albicans and good activities were observed. The docking results indicated that complex 3b might be classified as druggable molecule in drug design. DNA binding study also demonstrates that 3b complex has an interaction ability to DNA. Combination of experimental and molecular docking results revealed that reported complexes are promising structures and deserve further research as anticancer drugs. (C) 2018 Elsevier Ltd. All rights reserved.
Biological determination, molecular docking and Hirshfeld surface analysis of rhoduim(I)-N-heterocyclic carbene complex: Synthesis, crystal structure, DFT calculations, optical and non linear optical properties
(Elsevier Science Sa, 2023) Zouaghi, Mohamed Oussama; Amri, Nasser; Hassen, Sabri; Arfaoui, Youssef; Ozdemir, Namik; Ozdemir, Ismail; Hamdi, Naceur
The synthesis and characterization of 1-(isobutyl)-3-(2.3.5.6 tetramethylbenzyl)-5.6-dimethylbenzimidazolium chloride and its N-functionalized Rhodium(I) N-heterocyclic carbene complex have been described. The ligand 2 and the complex 3 were characterized by IR, 1H NMR and 13C NMR spectroscopy, DART-TOF mass spec-trometry and elemental analysis. The coordination mode of the complex was confirmed by single crystal XRD analysis. We performed a comparative theoretical study in order to investigate the impact of the iridium on the optoelectronic and non-linear optical properties of the complex. The M06-2X functional with the mixed basis set (6-31G(d): def2tzvp) was found the best method for optimizing the studied complex since it displayed close geometric data to the experiment. As a novelty in this work, iridium was found to be a performer for NLO ap-plications over rhodium. This Rh(I)-N-Heterocyclic carbenes (NHC) showed good catalytic performance for the hydrosilylation of acetophenone derivatives with triethylsilane at 80 C for 1 h by using 1 mol % of this complex. The cytotoxic properties of the rhodium(I)-NHC complex have been assessed against MCF7 and MDA-MB-231 cancer cells and the complex show interest activity. The in vitro antibacterial activity of this complex were also investigated against Micrococcus luteus LB 14110, Listeria monocytogenes ATCC 19117, Salmonella Typhimurium ATCC 14028, Staphylococcus aureus ATCC 6538, Pseudomonas aeruginosa and Candida albicans microorganisms indicated their significant biological potential. Additionally, the antioxidant activity of the same complex has been analyzed with DPPH center dot free radical through spectrophotometric method and the result inferred them as an antioxidant. The potential biological activities were investigated by using molecular docking analysis.
Design, synthesis, characterization, and biological activities of novel Ag (I)-NHC complexes based on 1,3-dioxane ligand
(Elsevier Science Inc, 2024) Ulu, Oznur Dogan; Kurucay, Ali; Gumushan, Ilkay Yildirim; Ozdemir, Namik; Ates, Burhan; Ozdemir, Ismail
Herein, a series of new Ag(I)-NHC complexes containing 1,3-dioxane group were synthesized by the direct reaction of Ag2O and benzimidazolium salts in light-free conditions. All Ag(I)-NHC complexes were spectrally characterized using 1H, 13C NMR, FT-IR, LC-MS, and elemental analysis. Additionally, the structures of compounds 1a and 1e were elucidated by the single X-ray diffraction techniques. Further, the synthesized Ag(I)-NHC complexes were evaluated for cytotoxicity study on the L-929 cells and the anticancer activity against the HCT 116 and MCF-7 cancer cell lines. Notably, 1a showed significant anticancer activity against HCT 116 with an IC50 of 6.37 f 0.92 mu g/mL compared to cisplatin (IC50 = 36.75 f 1.76 mu g/mL). 1c (IC50 = 3.21 f 1.96 mu g/mL) and 1e (IC50 = 3.72 f 1.12 mu g/mL) exhibited significant anticancer activity against MCF-7 cells and was similar to cisplatin (IC50 = 32.17 f 2.85 mu g/mL). Meanwhile, 1a and 1e displayed the highest selectivity index. Most importantly, the cell viability test showed that 1e induced neglectable cytotoxicity (IC50 = 36.38 f 2.27 mu g/mL) toward L-929 and was similar to cisplatin (IC50 = 36.11 f 2.09 mu g/mL). The anticancer activities of Ag(I)-NHC complexes vary depending on the substituent group of the silver complex and the cell line type. Moreover, the inhibitory mechanism of 1e was not dependent on caspase-associated apoptosis initiated by the lysosomalmitochondrial pathway. Taken together, we conclude that this work provides a simple and rapid protocol for the synthesis of Ag(I)-NHC complexes and the featured Ag(I)-NHC complexes have an anticancer drug potential for biomedical applications.
The direct C(sp2)-H functionalization and coupling of aromatic N-heterocycles with (hetero)aryl bromides by [PdX2(imidazolidin-2-ylidene)(Py)] catalysts
(Elsevier Science Sa, 2021) Kaloglu, Murat; Slimani, Ichraf; Ozdemir, Namik; Gurbuz, Nevin; Hamdi, Naceur; Ozdemir, Ismail
In this study, a series of air- and moisture-stable imidazolidin-2-ylidene-based new palladium complexes with the general formula [PdX2(NHC)(Py)] were synthesized (NHC = N-heterocyclic carbene, Py = pyridine, X = Cl or I). The structures of the palladium complexes were characterized by different techniques such as H-1 NMR, C-13 NMR, FT-IR spectroscopy and elemental analysis. The more detailed structural characterization of one of the palladium complex was determined by single-crystal X-ray diffraction study. The catalytic activities of all palladium complexes were tested in the direct arylation of five-membered aromatic N-heterocycles such as 3,5-dimethylisoxazole and 1-methyl-1H-pyrrole-2-carboxaldehyde with (hetero)aryl bromides in presence of 1 mol% catalyst loading at 120 degrees C. Desired products were obtained in moderate to good yields. (C) 2021 Elsevier B.V. All rights reserved.
Experimental and Quantum Mechanical Investigation of N-heterocyclic Carbene Palladium Complex: Synthesis and Antibacterial Activity
(Biointerface Research Applied Chemistry, 2022) Slimani, Ichraf; Zouaghi, Mohamed Oussama; Jebli, Nejib; Youssef, Arfaoui; Ozdemir, Namik; Ozdemir, Ismail; Gurbuz, Nevin
In this study, we report the synthesis, characterization, and biological activity of Pd-NHC-PEPPSI complex 2a. Further confirmations of structural details were provided by a single-crystal X-ray. A single crystal of 2a shows that the coordination geometry around Pd slightly distorted square-planar geometry. Intermolecular interactions have been studied through the NBO analyses. Structural parameters and spectroscopic properties of the complexes are well interpreted by DFT and TD-DFT calculations. Moreover, the complex 2a showed a remarkable antimicrobial effect against Micrococcus luteus LB 14110mm, Listeria monocytogenes ATCC 19117, Salmonella typhimurium ATCC 14028, Staphylococcus aureus ATCC 6538, Pseudomonas aeruginosa, and Candida albicans.
Experimental and quantum mechanical investigation on two N-heterocyclic carbene palladium complexes
(Taylor & Francis Ltd, 2021) Ozdemir, Namik; Touj, Nedra; Yasar, Sedat; Hamdi, Naceur; Ozdemir, Ismail
Two palladium complexes bearing different ligands such as N-heterocyclic carbene (NHC), pyridine and phosphines were synthesized and characterized by FT-IR spectroscopy, X-ray crystallography and quantum-chemical computations. DFT calculations have been performed at HSEh1PBE/SDD level of theory. Intermolecular interactions have been studied through two-dimensional fingerprint plots based on Hirshfeld surface analysis. Structural parameters and spectroscopic properties of the complexes are well interpreted by DFT and TD-DFT calculations.
First used of Alkylbenzimidazole-Cobalt(II) complexes as a catalyst for the N -Alkylation of amines with alcohols under solvent -free medium
(Elsevier Science Sa, 2020) Sahin, Neslihan; Yildirim, Ilkay; Ozdemir, Namik; Gurbuz, Nevin; Ozdemir, Ismail
[Abstract Not Available]
Half-sandwich Ru(II) arene complexes bearing benzimidazole ligands for the N-alkylation reaction of aniline with alcohols in a solvent-free medium
(Royal Soc Chemistry, 2021) Cicek, Metin; Gurbuz, Nevin; Ozdemir, Namik; Ozdemir, Ismail; Ispir, Esin
In this article, the direct N-alkylation reactions of amines with alcohol derivatives using the borrowing hydrogen methodology have been investigated. For this purpose, a new series of half-sandwich ruthenium(II) complexes bearing N-coordinated benzimidazole complexes have been synthesized and fully characterized by FT-IR, H-1 NMR and C-13 NMR spectroscopies. Additionally, the structures of the complexes 2a-2e have been characterized by X-ray crystallography. ALL new complexes were investigated for their catalytic activities in the alkylation reaction of amines with alcohol derivatives. It was found that alkylation reactions in a solvent-free medium are efficient and selective.
Integrated experimental-computational elucidation of a new Ag(I)-NHC complex: Synthesis, spectroscopic profiling, DFT/TD-DFT calculations, and QTAIM topological analysis
(Elsevier, 2026) Balazghem, Nour-Elhouda; Ulu, Oznur Dogan; Serin, Sumeyya; Sekkoum, Khaled; Yildirim, Ilkay; Ozdemir, Namik; Ozdemir, Ismail
In this study, the electronic structures, bonding properties, and reactivity profiles of the benzimidazolium salt (1) and its Ag(I) complex (2) were investigated using DFT-based analyses. The structures of the compounds were elucidated by using spectroscopic methods including FT-IR, NMR, and LC-MS. Furthermore, the structure of the Ag(I)-NHC complex was determined by single-crystal X-ray diffraction. The results reveal that, compared to complex 2, 1 possesses a smaller energy gap, enhanced electronic delocalization, and more accessible donoracceptor regions, indicating higher chemical softness and reactivity. In contrast, Ag(I) coordination induces a more stabilized and localized electronic distribution, reduces polarity, and increases structural rigidity. NBO second-order perturbation analysis further demonstrates that while precursor 1 exhibits strong pi ->pi* and lonepair-driven delocalization pathways, complex 2 displays additional ligand-metal donor-acceptor interactions with moderate stabilization energies, confirming the electron-accepting role of the metal center.
N-alkylbenzimidazolepalladium(II) complexes: Synthesis and their catalytic activities in direct C-H functionalization of pyrrole, furan and 2-acetylthiophene
(Elsevier Science Sa, 2024) Cicek, Metin; Ispir, Esin; Ozdemir, Namik; Gurbuz, Nevin; Ozdemir, Ismail
Herein, we reported the synthesis of six new palladium complexes ( 2a-2f ) containing benzimidazole core and examined their catalytic activities in the direct arylation of heteroaromatic species with aryl bromides. For this purpose, a new series of palladium(II) complexes bearing N-coordinated benzimidazole complexes have been synthesized and fully characterized by elemental analysis, FT-IR, 1 H NMR and 13 C NMR spectroscopies. Additionally, the structures of the complexes 2a- 2e have been characterized by X-ray crystallography. Further, direct arylation reactions, using KOAc as base and DMAc as solvent under inert conditions, were carried out with the synthesized complexes in the presence of various aryl bromides, and 1-methylpyrrole-2-carboxaldehyde, furfuryl acetate, 2-acetylfuran and 2-acetylthiophene. Moreover, moderate to high yields were obtained in the direct arylation of heteroarenes and aryl bromides under 1 % mol catalyst loading conditions.
N-heterocyclic carbene palladium complexes with different N-coordinated ligands: Comparison of their catalytic activities in Suzuki-Miyaura and Mizoroki-Heck reactions
(Pergamon-Elsevier Science Ltd, 2020) Karatas, Mert Olgun; Ozdemir, Namik; Alici, Bulent; Ozdemir, Ismail
In this paper, we have reported the synthesis and catalytic activities of four new anthracene substituted imidazole-based palladium N-heterocyclic carbene complexes. The synthesized complexes, 2a-d, were stabilized with different N-heterocycles, namely pyridine, N-methylimidazole, N-vinylimidazole and 4,5-dimethylthiazole, respectively. The complexes were completely characterized using H-1 NMR, C-13 NMR, IR, LC-MS spectroscopic methods and elemental analyses. The crystal structures of 2a, 2c and 2d were also reported. The catalytic activities of all the complexes were tested for Suzuki-Miyaura and Mizoroki-Heck cross-coupling reactions in aqueous medium. According to the results, for the Suzuki-Miyaura reaction, the pyridine bearing complex 2a, and for the Mizoroki-Heck reaction, the 4,5-dimethylthiazole bearing complex 2d were found to be the most active catalysts. (C) 2019 Elsevier Ltd. All rights reserved.
NHC based Pd-PEPPSI complexes: synthesis, computational studies and application for Suzuki and direct arylation reactions
(Springer/Plenum Publishers, 2026) Belazghem, Nour-Elhouda; Ulu, Oznur Dogan; Serin, Sumeyya; Yildirim, Ilkay; Sekkoum, Khaled; Ozdemir, Namik; Ozdemir, Ismail
A series of novel air- and moisture-resistant NHC-based pyridine containing palladium PEPPSI-type Pd(II) complexes (2a-e) were synthesized and characterized. The structures of all synthesized complexes were determined by various spectroscopic techniques. In addition, the structure of 2b was elucidated by single X-ray crystallography. The structural and electronic properties of 2a-e were further investigated using DFT calculations, which provided valuable insights into thermodynamic parameters, frontier molecular orbitals, and natural bond orbital interactions. The experimental and theoretical data showed strong agreement, confirming the robustness of the applied methodology. The complexes were successfully employed in the Suzuki cross-coupling of phenylboronic acid with aryl chlorides using green solvents. Also, the complexes were tested for direct arylation reactions and obtained mild to good yields.
Novel N-Alkylbenzimidazole-Ruthenium (II) complexes: Synthesis and catalytic activity of N-alkylating reaction under solvent-free medium
(Wiley, 2019) Sahin, Neslihan; Ozdemir, Namik; Gurbuz, Nevin; Ozdemir, Ismail
In this article, direct N-alkylation reactions of amines with alcohols derivatives have been investigated. For this purpose, a new series ruthenium (II) complexes bearing N-coordinated benzimidazole complexes with have been synthesized and fully characterized by elemental analysis, FT-IR, H-1 NMR and, C-13 NMR spectroscopies. Additionally, the structures of the complexes 2b and 2c have been confirmed by X-ray crystallography. Although the N-alkylating reaction is usually performed in toluene, the catalytic study of complexes 2a-d has carried out no additional solvent and alcohol acted both as solvent and reactant of alkylating by using a little excess of alcohols. Surprisingly, conversion and selectivity of amine product for alkylation reaction have been seen high in medium solvent-free relative to in toluene.
Novel Nonsymmetrically benzimidazolium salts and their silver (I)-N-heterocyclic carbene complexes: Synthesis, crystal structure, DFTstudies and anticancer activities
(Elsevier Science Sa, 2025) Ben Salah, Donia; Zouaghi, Mohamed Oussama; Hassen, Sabri; Arfaoui, Youssef; Mansour, Lamjed; Al-Quraishy, Saleh; Ozdemir, Namik
Due to the success of Ag-NHCs in biological applications, interest in the synthesis and applications of such compounds is increasing rapidly. Therefore, in this study, preparation and structural definition of silver(I)-NHC complexes were accomplished. These complexes were synthesized by combining a metal source, Ag2O, with imidazolium salts in dichloromethane. A comprehensive characterization process was carried out for both the ligands and their resulting complexes. This involved utilizing various analytical techniques, such as elemental analysis, LC-MS, FTIR and NMR spectroscopy. Further, structure of the 3 h complex was determined by X-ray crystallography. A single-crystal of 3 h shows that coordination geometry is a slightly distorted linear coordination geometry around the silver(I) center. Furthermore, our combined experimental and theoretical approach provided insights into the crystal structure, coordination geometry, and intermolecular interactions stabilizing the complex's lattice. Density functional theory (DFT) optimization revealed its geometry, while time-dependent DFT (TD-DFT) calculations shed light on its optical properties. Furthemore the newly synthesized ligands and silver(I) complexes were evaluated for their in vitro anticancer activity against three human cancer cell lines including hepatocellular carcinoma (HePG2), lung adenocarcinoma (A549) and breast adenocarcinoma (MCF7). Most of the newly synthesized silver(I) complexes exhibited better activity than the ligands, and the results have been compared with Cisplatin as a reference drug.
Palladium(II) and ruthenium(II) complexes of benzotriazole functionalized N-heterocyclic carbenes: Cytotoxicity, antimicrobial, and DNA interaction studies
(Elsevier Science Sa, 2019) Onar, Gulnihan; Gurses, Canbolat; Karatas, Mert Olgun; Balcioglu, Sevgi; Akbay, Nuriye; Ozdemir, Namik; Ates, Burhan
In the present study, four palladium and four ruthenium complexes were synthesized with benzotriazole substituted N-heterocyclic carbene ligands. The structures of complexes were established by appropriate spectroscopic methods and elemental analyses. In addition, the crystal structure of a Pd-NHC complex (1c) was reported. Anticancer, antimicrobial and DNA interaction properties of the complexes were examined. Antimicrobial effects of the complexes were tested against two bacteria strains and one fungi strain. Cytotoxic effects of the complexes were tested against human breast (MCF-7) and colorectal (Caco-2) cancer cell lines and non-cancer mouse fibroblast (L-929) cell lines. Ruthenium complexes were found as more cytotoxic than palladium complexes against cancer cell lines. Especially, benzyl containing, benzimidazole-based ruthenium complexes (3c and 3d) were found as non-cytotoxic against non-cancer L-929 cell lines while performing comparable cytotoxicity against Caco-2 cancer cell lines with cisplatin. In addition, DNA interaction studies were performed with pBR322 plasmid DNA and ctDNA and results showed that both palladium and ruthenium complexes have weaker ability to interact with DNA than cisplatin. The results from this study showed that although the cytotoxic properties of the complexes are not stronger than cisplatin, selectivity of benzyl containing benzimidazole-based ruthenium-NHC complexes against Caco-2 cell lines provides them an advantage, and they deserve further research in the treatment of human colorectal cancer. (c) 2019 Elsevier B.V. All rights reserved.

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