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Öğe A General Introduction to Corrosion from Past to Present(Apple Academic Press, 2023) Serdaroğlu, Goncagül; Kaya, Savaş[No abstract available]Öğe Adsorption of Eriochrome Black T on the chitin surface: Experimental study, DFT calculations and molecular dynamics simulation(Elsevier, 2021) Serdaroğlu, GoncagülIn this study, chitinwith highmolecularweightwas extracted fromshrimp shells and characterized by XRD, FTIR, and SEM. The solid was investigated in Eriochrome black T dye (EB) adsorption in aqueous solution. Experimental results indicated high EB uptake in acidic medium with maximum adsorption capacity of 167.31 mg/g. The kinetics of adsorption followed pseudo-second-order kinetic model and equilibrium data fitted well Langmuir model suggesting a suitable chemisorption process. The thermodynamic parameters showed a spontaneous and exothermic process with favorable adsorption at a relatively low temperature. The molecular dynamics (MD) simulation confirms the chemical adsorption capability of the EB on the (110) surface of the biopolymer. Moreover, density functional theory (DFT) calculations were carried out to understand the experimental behavior. The order of the interaction energies calculated for the complexes indicates that the best and possible adsorption process can take place with the anionic H2EB− form of the dye. The deformation energies indicates that the conformational re-arrangement makes both the EB and chitin surface less stable which supported the experiment and quantum chemical analyses. This result also demonstrates the accuracy and feasibility of the MD simulation to study the adsorption mechanism.Öğe An improved approach to the synthesis of tetrahydroindeno[1,2-d] imidazoles: DFT (FT-IR, NMR, NBO, FMO), ADMET, and drug-likeness studies(Elsevier B.V., 2025) Serdaroğlu, Goncagül; Uludag, Nesimi; Serin, SümeyyaA new entry into the synthesis of tetrahydroindeno[1,2-d]imidazole compounds 4a-c is based on the reactions isothiocyanate benzene 1 and substituted aniline 2 via condensation with 1H-indene-1,2,3-trione in a one-pot three-component. A wide variety of relevant tetrahydroindeno[1,2-d]imidazole derivatives were obtained with high yields ranging from 97 to 98 % with excellent yields. The synthesized compounds were determined using FT-IR, 1H NMR, 13C NMR, and elemental analysis methods. Moreover, the DFT calculations performed on 4a-c provide additional validations to the experimentally obtained data of the compounds, as well as useful insights on topics such as reactivity trends and physicochemical properties. In this context, in the initial stage, the conformational study was performed and minimum energy structures were determined for 4a-c. The subsequent stage included a comparative analysis of the electronic properties, reactivity tendencies, possible donor–acceptor interactions, and electrostatic surface properties of the mentioned compounds in gas, CHCl3, and DMSO environments. All FT-IR and NMR computations were performed at B3LYP/6–311++G** level for confirmation purposes. The ADMET “Adsorption-Distribution-Metabolism-Excretion-Toxicity”, drug-likeness, and physicochemical characteristics of compounds were evaluated to explore possible suitability for early-stage-drug-design research. © 2025 Elsevier B.V.Öğe Anticorrosive and antioxidant effect of the aqueous extract of the leaves, flowers, and stems of Cistus monspeliensis L: Experimental and computational study(Elsevier, 2021) Serdaroğlu, GoncagülThe objective of this study is to contribute to the promotion of Cistusmonspeliensis L (CM) plant as a green inhibitor of mild steel in a hydrochloric acid solution that behaves as a source for ecological guarantee high performance at a cheaper price. The aqueous extract of CM (CMAE) was evaluated by electrochemical method. The solutions attained showthat the inhibition efficiency increases with the increase in inhibitor dilution and the variation in the inhibitory efficiency depend mainly on the mixture of organic compound present in CMAE (leaves, flowers, and stems) at 0.2 g/l to reach 88%, 81%, and 70%, respectively. The antioxidant activitywas also evaluated using the DPPH method. The propriety of inhibitors was identified by FTIR and UV–visible spectrophotometric methods and the surface of mild steel characterized by the SEM method. The possible reactivity performances of the phenolic and flavonoid contents (DPPH, L-AA, GA, and Q) in CMAE were discussed in the framework of DFT analyses.Öğe Carbazole derivatives: Synthesis, spectroscopic characterization, antioxidant activity, molecular docking study, and the quantum chemical calculations(Elsevier, 2021) Serdaroğlu, GoncagülA various carbazole derivativeswere synthesized for the synthesis 2,3-Dihydro-1H-carbazol-4(9H)-one O-acetyl oxime (3), ethyl 2-(2,3,4,9-tetrahydrospiro[carbazole-1,2 -[1,3]dithiolane]-2-yl)acetate (5), 2- hydroxyethyl {2,3,4,9-tetrahydrospiro[1H-carbazole-1,2 [1,3]dithiolane-4-one]-2-yl}-acetamide (7). These products (3, 5, and 7) were characterized by the spectroscopic techniques (IR, 1H NMR, 13C NMR and elemental analysis). Then, the observed FT-IR and NMR peaks of the studied compounds were compared with the calculated values. The FMO analyses disclosed that the (5) would prefer intermolecular interactions more than intramolecular interactions because of its higher energy gap. NBO analyses displayed that the n * and * interactionswere responsible for the lowering of the stabilization energy. The molecular docking studies showed that (5) exhibited highest binding af nitywith the human glutathione reductase at binding site (−7.21 kcal/mol). Also, the antioxidant activities were investigated using the CUPRAC method, and TEAC coef cient implied that compound (3) have an antioxidant property. In addition, docking calculations of the compound (3), (5), and(7)were performed on bacterial tyrosinase enzyme and human glutathione reductase proteinÖğe Chemical Reactivity: Volume 1: Theories and Principles(Elsevier, 2023) Kaya, Savaş; von Szentpály, László; Serdaroğlu, Goncagül; Guo, LeiThe growth of technology for chemical assessment has led to great developments in the investigation of chemical reactivity in recent years, but key information is often dispersed across many different research fields. Combining both original principles and the cutting-edge theories used in chemical reactivity analysis, Chemical Reactivity, Volume 1 present the latest developments in theoretical chemistry and its application for the assessment of chemical processes. Beginning with an exploration of different theories and principles relating to electronic structure and reactivity of confined electronic systems, the book goes on to highlight key information on such topics as Dyson orbitals, target-ion overlaps, reaction fragility, magnetizability principles and the Fuki function. Density Functional Theory is discussed in relation to numerous different principles and approaches, with further information on constrained methods and diabatic models, bonding evolution theory, orbital-based population analysis models and charge transfer models, and Quantum chemistry and QTAIM. Consolidating the knowledge of a global team of experts in the field, Chemical Reactivity, Volume 1: Theories and Principles is a useful resource for both students and researchers interested in gaining greater understanding of the principles and theories underpinning chemical reactivity analysis. © 2023 Elsevier Inc. All rights reserved.Öğe Chemical Reactivity: Volume 2: Approaches and Applications(Elsevier, 2023) Kaya, Savaş; von Szentpály, László; Serdaroğlu, Goncagül; Guo, LeiThe growth of technology for chemical assessment has led to great developments in the investigation of chemical reactivity in recent years, but key information is often dispersed across many different research fields. Exploring both traditional and advanced methods, Chemical Reactivity, Volume 2: Approaches and Applications present the latest approaches and strategies for the computational assessment of chemical reactivity. Following an insightful introduction, the book begins with an overview of conformer searching techniques before progressing to explore numerous different techniques and methods, including confined environments, quantum similarity descriptors, volume-based thermodynamics and polarizability. A unified approach to the rules of aromaticity is followed by methods for assessing interaction energies and the role of electron density for varied different analyses. Algorithms for confirmer searching, partitioning and a whole range of quantum chemical methods are also discussed. Consolidating the knowledge of a global team of experts in the field, Chemical Reactivity, Volume 2: Approaches and Applications is a useful resource for both students and researchers interested in applying and refining their use of the latest approaches for assessing chemical reactivity in their own work. © 2023 Elsevier Inc. All rights reserved.Öğe A combined molecular dynamic simulation, DFT calculations, and experimental study of the eriochrome black T dye adsorption onto chitosan in aqueous solutions(Elsevier, 2021) Serdaroğlu, GoncagülThis study aims to evaluate and understand the adsorption of eriochrome black T (EB) by chitosan extracted from local shrimp shells under different experimental conditions. Chitosan samples were characterized by XRD, SEM, and FTIR. Experimental results indicate that the process was pH-dependent with a high adsorption capacity in acidic medium. The adsorption was rapid and kinetic data were suitably correlated to the pseudo-secondorder kinetic model. EB molecules were adsorbed on monolayer according to the Langmuir model with an adsorption capacity of 162.3mg/g. On the other hand, it should be noted that calculated quantumchemical parameters support the experimentally obtained results. The interaction energies calculated for (molecule/chitosan) complexes were in the order of H2EB− > HEB2− (O38) > HEB2− (O48) > EB > H3EB > EB3−, which means that the best and possible adsorption process can take placewith H2EB− form. The molecular dynamics (MD) approachwas performed to illuminate the nature of the relationship between the EB and the chitosan (110) surface. Itwas found that the chitosan (110) surface adsorbs EB molecule in a nearby parallel orientation. The higher negative adsorption energy determined for the H2EB− implies that the adsorption mechanism is the typical chemisorption.Öğe Computational Insights in Drug-likeness and ADMT Properties of -dienes Resemble of Geranial(2023) Serdaroğlu, GoncagülThis research aims to analyze the drug development potential of geranial, a naturally occurring compound known for its medicinal properties, through in-depth ADMT (Absorption, Distribution, Metabolism, and Toxicity) profiling and Density Functional Theory (DFT) calculations, at B3LYP/6-311G** level and basis set. The optimized and confirmed structures of the data set were used for further computations. The FMO \"Frontier Molecular Orbital\" energies and MEP \"Molecular Electrostatic Potential\" were considered to elucidate the possible reactivity features and regions of the molecules, respectively. Concurrently, DFT calculations helped to elucidate the compound's electronic properties and structural stability, further affirming its suitability for drug development. These findings emphasize the potential of compounds structurally related to geranial in the pharmaceutical field and underline the necessity of similar evaluations for novel drug candidates, ensuring safety and efficacy while mitigating potential risks to human health and the environment.Öğe Conformational analysis and DFT investigations of two triazole derivatives and its halogenated substitution by using spectroscopy, AIM and Molecular docking(Elsevier B.V., 2021) Kumar, Veena S.; Mary, Y. Sheena; Mary, Y. Shyma; Serdaroğlu, Goncagül; Rad, Ali Shokuhi; Roxy, M.S.; Manjula, P.S.4-[(E)-(4-Hydroxybenzylidene)amino]-3-(4-chlorobenzyl)-1H-1,2,4-triazole-5(4H) -thione (HTH) and 4-[(E)-(4-Hydroxybenzylidene)amino]-3-(2-chlorobenzyl)-1H-1,2,4-triazole-5(4H)-thione (HAC) were synthesized and characterized using spectral analysis. The fundamental structural aspects of these derivatives have been examined based on optimized geometry, spectroscopic behavior, intermolecular interaction, chemical reactivity and molecular docking analysis. The most stable minimum energy conformer of the title molecules was identified by potential energy surface scan along the rotational bonds. QTAIM study has also been performed to investigate the nature and strength of hydrogen bonding interactions. Halogen substitution on the phenyl ring at different position's are studied. Accordingly global and local chemical reactivity descriptors were investigated. Docking predicts inhibitory activity against tuberculosis and prediction of new anti-TB drug possibility. © 2020 Elsevier B.V.Öğe Copper(II) chelates derived from an N,N,O-tridentate 2-pyridinecarboxaldehyde-N 4 -phenylsemicarbazone: Synthesis, spectral aspects, crystal structure, FMO and NBO analysis(2023) Sithambaresan, M.; Kurup, M. R. Prathapachandra; Serdaroğlu, Goncagül; Kaya,SavaşSeven novel Cu(II) complexes [Cu(HPySc)Cl 2 ] ( 1 ), [Cu 2 (PySc) 2 (NO 3 ) 2 ] ·H 2 O ( 2 ), [Cu(HPySc)(SO 4 )] ·½H 2 O ( 3 ), [Cu 2 (PySc) 2 (OAc) 2 ] ·CH 3 OH ( 4 ), [Cu 2 (PySc) 2 Br 2 ] ·H 2 O ( 5 ), [Cu(PySc)(NCS)] ·2H 2 O ( 6 ) and [Cu 2 (PySc) 2 (N 3 ) 2 ] ( 7 ) with 2-pyridinecarboxaldehyde-N 4 -phenylsemicarbazone (HPySc) have been prepared and character- ized using different analytical and spectroscopic techniques. The complex 6 is expected to be square planar while the other complexes are expected to be square pyramidal arrangement, among these, the geometry of complex 4 has been conformed by single crystal XRD study that it is a dimer and adopts distorted square pyramidal geometry around copper(II) centre. All the complexes are found to be para- magnetic and non-conductive in nature. The semicarbazone ligand is coordinated in neutral form in two of the complexes and in ionic form in others. DFT/B3LYP/6-311g ∗∗/LANL2DZ computations of the ligand HpySc (PyCHNNCONHPh) and seven Cu(II) complexes were performed to analyze the FMOs and impor- tant electron delocalizations that existed in each compound. Molecular stability and bond strengths have been investigated by applying natural bond orbital (NBO) analysis. All the complexes are more stable than the semicarbazone and the complex 2 is the most electronically stable (-5.160 eV) among the com- plexes. Furthermore, the semicarbazone is the hardest and complex 5 is the softest than all complexes due to the ηvalues. The calculated energy gap between HOMO and LUMO energies show the variations of nucleophilic and electrophilic reactivity regions in the semicarbazone and in complexes 1-7 .Öğe CORROSION SCIENCE: Theoretical and Practical Applications(Apple Academic Press, 2023) Kaya, Savaş; Obot, Ime Bassey; Özkır, Demet; Serdaroğlu, Goncagül; Singh, AmbrishCorrosion studies have attracted considerable interest in the areas of materials chemistry and industrial chemistry, as it affects the direct and indirect costs of industry, leading to huge economic setbacks due to the need for repair, maintenance, and even shutdowns due corrosion damage. This new volume is a comprehensive resource that presents new and up-to-date, theoretical, and experimental corrosion inhibition studies. Corrosion Science: Theoretical and Practical Applications provides an introduction and overview of corrosion science and presents theoretical and experimental studies to mitigate damage from corrosion. Taking an interdisciplinary perspective, this volume is a rich resource of studies and experiments toward solutions that are cost-effective, environmentally friendly, and low in maintenance. The chapters cover an array of topics on the study of corrosion science, exploring different types of materials and various methods of corrosion inhibition. Topics include the use of oil and plant extracts, the application of density functional theory to study anticorrosiove effects, the use of infrared spectroscopy, the introduction of new hybrid sol-gel coatings, an atomistic simulation method, a dynamic electrochemical impedance spectroscopy (DEIS) technique, and much more. This book offers important information on the mechanisms of corrosion science in theory and practice as well as a wealth of corrosion prevention and protection methods. © 2023 Apple Academic Press, Inc.Öğe Equilibrium, Thermodynamic, and Density Functional Theory Modeling Studies for the Removal of Dichromate Ions from Wastewater Using Calix[4]arene Modified Silica Resin(ACS, 2021) Junejo, Ranjhan; Jalbani, Nida Shams; Memon, Shahabuddin; Kaya Savaş; Erkan Sultan; Serdaroğlu, Goncagül; Palabiyik, Ismail MuratWater is contaminated by different toxicants such as anions, cations, and organic waste products. In this regard, this study reveals the removal of Cr2O7 ions from water using calix[4]arene modified silica (CMS) resin under the optimized conditions of concentration, pH, resin dosage, and effects of temperature. During the experiments, it was noticed that the adsorption of Cr2O7 ions onto CMS resin is highly pH-dependent and has high adsorption capacity using only 25 mg of resin. The adsorption equilibrium data have been subjected to different isotherm models such as Langmuir, Freundlich, and Dubinin–Radushkevich (D-R). From the results, it has been observed that the Freundlich model is the best fit for an adsorption phenomenon as compared to the Langmuir model, while the D-R model demonstrates that the adsorption is an ion exchange type according to the values of E (kJ/mol). The thermodynamic study reveals that the values of ΔH, ΔG, and ΔS show that the adsorption process is endothermic and spontaneous. Dichromic acid (H2Cr2O7) and its conjugated base (Cr2O72– anion) were optimized at the B3LYP/LANL2DZ/6-311++G(d,p) level by using G09W software to analyze the adsorbate-adsorbent interaction mechanism. The efficiency and adsorption capacity of CMS resin have also been checked on real wastewater collected samples.Öğe Experimental and theoretical investigations on electronic structure of 5-(hydroxymethyl)-2-furaldehyde: An antisickling agent identified from terminalia bellirica(Elsevier B.V., 2020) Rajkumar, P.; Selvaraj, S.; Suganya, R.; Kesavan, M.; Serdaroğlu, Goncagül; Gunasekaran, S.; Kumaresan, S.5-(hydroxymethyl)-2-furaldehyde is a biologically important compound, which is characterized in spectroscopic analytical techniques with benefit of high-level quantum chemical calculations. The optimized molecular geometry, vibrational properties, electronic properties, and chemical shifts of 5-(hydroxymethyl)-2-furaldehyde were simulated via Density Functional Theory (DFT) active with suitable basis sets. Furthermore, Hirshfeld surface analysis, ionization potential, electronic affinities, natural bond orbitals (NBO), molecular electrostatic potential energy surfaces (MESP) in addition thermo dynamical parameters of 5-(hydroxymethyl)-2-furaldehyde were calculated and comprehensively discussed. The experimental and theoretical findings of 5-(hydroxymethyl)-2-furaldehyde were shown excellent coincidence, by this means of confirming the molecular structure. © 2020 Elsevier B.V.Öğe Graphene Quantum Dots: Basics, Properties, and Fundamentals(American Chemical Society, 2024) Serdaroğlu, GoncagülGraphene quantum dots (GQDs) have emerged as a fascinating and promising class of nanomaterials with unique structural, physical, and optical properties. This makes them gain the possibility of versatile usage in different fields. In this chapter, the historical view and milestone works are mentioned on GQDs from graphite to modified GQDs, and the main synthesis routes, top-down and bottom-up, are summarized. Also, possible application areas are included, taking into account the physical, electronic, optical, and biological properties because of their unique structural and morphological characteristics. The electronic structure- physical and spectroscopic behavior relationship of GQDs has been included to help understand the intrinsic feature underlying the key properties. Considering the possible promising applications of GQDs, this chapter will be a useful source related to the main basics and properties of these structures by presenting the physical, electronic, and optical properties. Finally, suggestions are mentioned for the preparation of environmentally friendly GQDSs with specific activity and very few side effects (zero if possible), which are very important in terms of contemporary research. © 2024 American Chemical Society.Öğe Hydroxy phenyl hydrazides and their role as corrosion impeding agent: A detail experimental and theoretical study(Elsevier, 2021) Serdaroğlu, GoncagülThis study presents synthesis of environmentally benign corrosion inhibitors, hydroxy acetophenone derivative namely, N′-(1-(2-hydroxyphenyl) ethylidene) acetohydrazide (ATOH), N′-(1-(2-hydroxyphenyl) ethylidene) benzohydrazide (BZOH), 2-(1-(2-hydroxyphenyl) ethylidene) hydrazine-1-carbothioamide (TSCOH) and N′- (1-(2-hydroxyphenyl) ethylidene) hydrazinecarbothiohydrazide (TCBOH) and full investigation of their protecting ability against corrosion of MS in 1 M HCl medium. A variety of electrochemical experimental techniques viz., electrochemical impedance spectroscopy, and potentiodynamic polarization coupled with different microscopic techniques viz., scanning electron microscopy, atomic force microscopy, and x-ray photoelectron spectroscopy were run to evaluate the corrosion resistive behaviour of inhibitors. The surface feature of mild steel was further analysed by measuring contact angle in different electrolytic solutions. Furthermore, these wet-chemical experimental outcomes are well complemented from results analysed from ab initio DFT study andMDsimulation. Furthermore, theMD simulation outcomes helped in visualization of interaction and thereby adsorption of inhibitors on Fe (110) surface.Öğe New Hybrid (E)-4-((pyren-1-ylmethylene)amino)-N-(thiazol- 2-yl)benzenesulfonamide as a Potential Drug Candidate: Spectroscopy, TD-DFT, NBO, FMO, and MEP Studies(Wiley, 2021) Serdaroğlu, GoncagülA novel pyrene-sulfathiazole-based potential drug candidate 3 was designed, successfully synthesized by a condensation reaction of pyrenecarboxaldehyde (1) with sulfathiazole (2) in good yield, and fully characterized by NMR, IR, UV-Vis, and HRMS spectroscopic techniques. The TD-DFT/B3LYP calculations displayed that the recorded peaks at 396, 377, 280, and 236 nm were due to the mainly n-π* and partially π-π* transitions that occurred on pyrene, azomethine, and sulfathiazole moieties. The NBO results disclosed that the electron delocalizations happened onto sulfathiazole, aromatic rings (pyrene and Ph-), and azomethine groups had the main responsibility of the lowering stabilization energy of compound 3. The NMR shifts were calculated by using the GIAO approaches in the DMSO phase and compared with the relevant data recorded. The thermodynamic and quantum chemical quantities were used for elucidating the physicochemical properties and reactivity behavior, in THF, DMSO, and water simulation environments. Accordingly, the calculated DM (D) and α (au) order of compound 3 were calculated in the order of vacuumÖğe Novel Ag(I)-NHC complex: synthesis, in vitro cytotoxic activity, molecular docking, and quantum chemical studies(2022) Serdaroğlu, Goncagül; Şahin, Neslihan; Şahin-Bölükbaşı, Serap; Üstün, ElvanThe importance of organometallic complexes in cancer biology has attracted attention in recent years. In this paper, we look for the in vitro cytotoxic capability of novel benzimidazole-based N-heterocyclic carbene (NHC) precursor (1) and its Ag(I)-NHC complex (2). For this purpose, these novel Ag(I)-NHC complex (2) was characterized by spectroscopic techniques (1H, 13C{1H} nuclear magnetic resonance (NMR), and Fourier-transform infrared spectroscopy (FT-IR)). Then, in vitro cytotoxic activities of NHC precursor (1) and Ag(I)-NHC complex (2) were investigated against MCF-7, MDA-MB-231 human breast, DU-145 prostate cancer cells, and L-929 healthy cells using MTT assay for 24, 48, and 72 h incubation times. Ag(I)-NHC complex (2) showed promising in vitro cytotoxic activity against all cell lines for three incubation times, with IC50 values lower than 5 μM. It was also determined that (NHC) precursor (1) were lower in vitro cytotoxic activity than Ag(I)-NHC complex (2) against all cell lines. Selectivity indexes (SIs) of Ag(I)-NHC complex (2) against cancer cells were found higher than 2 for 24 and 48 h incubation time. Besides, the electronic structure and spectroscopic data of the newly synthesized precursor and its Ag-complex have been supported by density functional theory (DFT) calculations and molecular docking analysis. After, the anticancer activity of these compounds has been discussed considering the results of the frontier molecular orbital analysis. We hope that the obtained results from the experiments and computational tools will bring a new perspective to cancer research in terms of supported by quantum chemical calculations.Öğe Organic and inorganic corrosion inhibitors: A comparison(wiley, 2021) Serdaroğlu, Goncagül; Kaya, SavaşOrganic and inorganic compounds are widely used as corrosion inhibitors. It is important to mention that most of the inorganic compounds are toxic and non-environmental friendly; therefore, their current use as corrosion inhibitors is strictly inhibited because of the increasing ecological awareness and strict environmental regulations. Most of the organic compounds become effective by adsorbing on the metallic surface. Adsorption of the organic compounds mostly follows the Langmuir adsorption isotherm model. Polar functional groups and multiple bonds act as adsorption centers during the metal inhibitor interactions. Present chapter deals with the comparison of various aspects of corrosion inhibition using organic and inorganic corrosion inhibitors. © 2022 John Wiley & Sons, Inc.Öğe PEPPSI type complexes: Synthesis, x-ray structures, spectral studies, molecular docking and theoretical investigations(2021) Serdaroğlu, Goncagül; Şahin, Neslihan; Üstün, Elvan; Tahir, Muhammad Nawaz; Arıcı, Cengiz; Gürbüz, Nevin; Özdemir, İsmailIn this work, three novel potent benzimidazolium-derived PEPPSI type palladium complexes, namely dichloro[1-allyl-3-benzylbenzimidazole-2-ylidene]pyridine palladium(II) (1), dichloro[1-allyl-3-(1- naphthylmethyl)benzimidazole-2-ylidene]pyridine palladium(II) (2) and dichloro[1-allyl-3-(9-anthrylmethyl) benzimidazole-2-ylidene]pyridine palladium(II) (3), were synthesized and characterized by single X-ray crystallography, FT-IR and NMR spectroscopy. The results were compared with the relevant calculated data. After structural and spectroscopic determination, the performance of the global reactivity behavior of these derivatives was evaluated by quantum chemical parameters (QCP) obtained from DFT/B3LYP and HF methods utilized with the 6–311 g**/LANL2DZ basis set. Next, NBO analyses were conducted to enlighten the possible interactions that occur for each derivative and this revealed that the main role in the lowering of the stabilization energies of all the derivatives was sourced from n ? p* and p ? p* interactions. Finally, all the complexes were analyzed for their anticancer potential by the molecular docking method with VEGFR (vascular endothelial growth factor receptor), thioredoxin reductase, breast cancer and the dodecamer structure of DNA.
