DFT Computational Studies Research Articles

Mechanistic studies of Ni-catalyzed electrochemical homo-coupling reactions of aryl halides.

Ni-catalyzed electrochemical arylation is an attractive, emerging approach for molecular construction as it uses air-stable Ni catalysts and efficiently proceeds at room temperature. However, the homo-coupling of aryl halide substrates is one of the major side reactions. Herein, extensive experimental and computational studies were conducted to examine the mechanism of Ni-catalyzed electrochemical homo-coupling of aryl halides. The results indicate that an unstable NiII(Ar)Br intermediate formed through oxidative addition of the cathodically generated NiI species with aryl bromide and a consecutive chemical reduction step. For electron-rich aryl halides, homo-coupling reaction efficiency is limited by the oxidative addition step, which can be improved by negatively shifting the redox potential of the Ni-catalyst. DFT computational studies suggest a NiIII(Ar)Br2/NiII(Ar)Br ligand exchange pathway for the formation of a high-valent NiIII(Ar)2Br intermediate for reductive elimination and production of the biaryl product. This work reveals the reaction mechanism of Ni-catalyzed electrochemical homo-coupling of aryl halides, which may provide valuable information for developing cross-coupling reactions with high selectivity.

Synthetic pathway of 2-fluoro-N,N-diphenylbenzamide with opto-electrical properties: NMR, FT-IR, UV-Vis spectroscopic, and DFT computational studies of the first-order nonlinear optical organic single crystal

Abstract 2-Fluoro-N,N-diphenylbenzamide (2FNNDPBA), a natural nonlinear optical (NLO) single crystal, was incorporated from diphenylamine utilizing 2-fluoro benzoyl chloride as a side chain. The single crystals were successfully developed by a slothful evaporation arrangement approach utilizing ethyl acetate as a dissolvable solvent at room temperature. The synthesized compound fragmented ion peak (m/z = 291) was affirmed by gas-chromatographic mass spectrometry investigation. The unit cell dimensions were assessed using single-crystal X-ray diffraction analysis, which reveals that the crystals possess the orthorhombic system with space group Pbca. The existence of proton and carbon in a compound was affirmed by 1H and 13C nuclear magnetic resonance. The functional groups therein of 2FNNDPBA have been identified from FT-IR and FT-Raman studies and amide carbonyl stretching frequency peak appeared at 1,662 cm−1. The lower cut-off wavelength of 2FNNDPBA is found to be 240 nm and the experimental and theoretical optical band gap was calculated as 3.21 and 3.1083 eV. The UV-Visible spectrum of 2FNNDPBA shows two high-flying peaks at 240 and 273 nm. Major weight losses were observed between 160°C and 275°C for the designated compound. The thermal property for 2FNNDPBA was estimated by thermogravimetric analysis/differential thermal analysis investigation, which shows immense thermal strength up to 171°C. Density functional theory method with Gaussian 09 software for theoretical investigations of 2FNNDPBA for Mulliken charge analysis, highest occupied molecular orbital–lowest-lying unoccupied molecular orbital, and molecular electrostatic potential properties has been analyzed. The SHG productivity was proved by Kurtz-Perry powder strategy and has an efficiency 2.22 times that of standard potassium dihydrogen phosphate. The laser damage threshold of 2FNNDPBA crystals was discovered to be 1.18 GW·cm−2. The hyperpolarizability simulations further show that the current material has an excellent NLO activity tendency. The melting point of the developed crystal is 158°C.

Synthesis, Structure and Reactivity of Organoindium 1,2‐Benzenedithiolates and 2‐Amidobenzenethiolates

AbstractOrganoindium compounds of redox active 1,2‐benzenedithiolate and 2‐amidobenzenethiolate ligands were synthesized and tested for reactivity against mild oxidants. The reaction of Me3In and (NCN)InMe2 [NCN=2,6‐bis(dimethylaminomethy)phenyl] with 3,4‐toluenedithiol (H2tdt) at room temperature afforded [MeIn(tdt)(py)]2 (1) and (NCN)In(tdt) (2), respectively. A similar reaction of Me3In with 2‐aminobenzenethiol (H2abt) in toluene under reflux afforded [MeIn(abt)(py)]2 (3). The reaction of (NCN)InCl2 with one equivalent of Li2(abt) or two equivalents of Li(Habt) afforded the compounds [(NCN)In(abt)]⋅LiCl(thf)2 (4⋅LiCl(thf)2) and (NCN)In(Habt)2 (5), respectively. The X‐ray crystal structures of 1 and 3 are similar and show dimeric structures via μ‐S‐(tdt) and μ‐N‐(abt) ligands, respectively. Compounds 2 and 4 possess similar monomeric structures and tridentate NCN pincer ligands. DFT computational studies have been used to rationalize the observed solid‐state structures and discern the potential reactivity of compounds 1–4 against oxidants. The reaction of 1 and 2 with excess iodine resulted in loss of the 3,4‐toluenedithiolate ligand and the formation of the oligomeric disulfide [tdt]n, while 3 and 4 showed no reactivity under similar conditions. This contrasts the reactivity of previously reported organoindium o‐amidophenolate complexes which undergo oxidative addition of iodine to afford ligand‐centered radical species.

Simultaneous square wave voltammetry detection of azo dyes using silver nanoparticles assembled on carbon nanofibers

In this work, an electrochemical sensor for the simultaneous detection of sunset yellow (SY) and tartrazine (Tz) food dyes is developed. It is based on carbon nanofibers (CNF) superficially modified with silver nanoparticles (AgNP), supported on a carbon paste electrode (CPE). The CNF modification with AgNP was achieved by the layer-by-layer self-assembly method. The AgNP were characterized by Dynamic Light Scattering (DLS) and UV-visible spectrophotometry, whereas the electrode material, AgNP-CNF, was characterized by scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDS), X-ray diffraction (XRD), and electrochemical impedance spectroscopy (EIS). The simultaneous detection of SY and Tz dyes was achieved by square wave voltammetry (SWV) and cyclic voltammetry (CV). The proposed sensor was able to detect the dyes at nanomolar concentrations within a wide linear range of 3.82 × 10−8–1.29 × 10−5 mol L−1. For the SY dye detection, a determination coefficient (r2) of 0.9911, a limit of detection (LOD) of 17.6 ± 8.6 nmol L−1, and a limit of quantification (LOQ) of 58.1 ± 28.5 nmol L−1 were found, and in the Tz case a r2 of 0.9726, a LOD of 30.9 ± 23.8 nmol L−1, and LOQ of 102.0 ± 78.5 nmol L−1 were obtained. Additionally, a DFT computational study was conducted to estimate the interaction energy between the AgNP and the azo dyes at the electrode-solution interface. The electrode herein proposed exhibited excellent selectivity in the presence of various interferents such as sodium benzoate, NaNO3, NaHCO3, glucose and citric acid, with good reproducibility, repeatability (% RSD: 97.3–111.1%) and stability. Finally, the sensor performance in detecting SY and Tz was validated by UV-visible spectrophotometry.

Understanding the Regioselectivity and the Molecular Mechanism of [3 + 2] Cycloaddition Reactions between Nitrous Oxide and Conjugated Nitroalkenes: A DFT Computational Study

Regiochemical aspects and the molecular mechanism of the [3 + 2] cycloaddition between nitrous oxide and conjugated nitroalkenes were evaluated on the basis of the wb97xd/6-311 + G(d) (PCM) computational study. It was found that, independently of the nature of the nitroalkene, all considered processes are realized via polar, single-step mechanisms. All attempts at the localization of hypothetical zwitterionic intermediates were unsuccessful. Additionally, the DFT computational study suggested that, in the course of the reaction, the formation of respective Δ2-4-nitro-4-R1-5-R2-1-oxa-2,3-diazolines was preferred from the kinetic point of view.

Theoretical and Experimental Insights of Benzimidazole Catalyzed by the Epoxy-Acrylic Acid Reaction.

This study focuses on the experimental and molecular-level investigation of epoxy acrylate formation. Epoxy acrylate vinyl ester resin was prepared by a reaction of diglycidyl ether of bisphenol-A-based epoxy resin and acrylic acid, using benzimidazole as a catalyst. It was confirmed that benzimidazole can effectively catalyze this reaction. FTIR analysis of the product revealed a simple addition esterification reaction between the epoxide group and carboxylic group of acrylic acid excluding the side reactions (e.g., etherification). DFT computational studies were performed to theoretically explore the insights of reaction mechanisms. The calculations revealed that the benzimidazole-catalyzed reaction dominates the uncatalyzed reaction. A comparison of calculated activation energies showed that concerted mechanisms are less significant in such reactions owing to their high activation barriers.

A DFT Computational and Synthetic Study of New Curcuminoidpropargyl Adducts with Pseudo‐Cofacial Aryl Rings

AbstractWith the aim to utilize transannular π‐π interactions as a driving force to assemble cofacial π‐decks, a DFT computational study was performed on the adducts resulting from coupling of curcuminoids (CURs), bearing electron‐withdrawing groups (F, CF3, SCF3, OCF3) in the aryl rings, with 1,3‐diphenylpropargyl moiety and its p‐OMe‐substituted derivatives. Detailed analysis of the structural and electronic properties of the resulting assemblies revealed the existence of intermolecular aromatic π‐π stacking interactions between one pair, and in some cases two pairs, of aryl rings. Structural/electronic changes resulting from π‐complexation to Ag+ (mono and bis adducts), and to Cr(CO)3 acting as π‐electron sink, were also examined. Motivated by the DFT computations outcomes, the feasibility to access these adducts via a simple one‐pot reaction using bismuth nitrate as catalyst was shown in representative cases, along with complexation to AgOTf via an NMR study.

Synthesis and Spectroscopic Characterization of Selected Phenothiazines and Phenazines Rationalized Based on DFT Calculation.

Two unique structures were isolated from the phosphorylation reaction of 10H-phenothiazine. The 5,5-dimethyl-2-(10H-phenothiazin-10-yl)-1,3,2-dioxaphosphinane 2-oxide (2a) illustrates the product of N-phosphorylation of phenothiazine. Moreover, a potential product of 2a instability, a thiophosphoric acid 2b, was successfully isolated and structurally characterized. Molecule 2a, similarly to sulfoxide derivative 3, possesses interesting phosphorescence properties due to the presence of d-pπ bonds. The X-ray, NMR, and DFT computational studies indicate that compound 2a exhibits an anomeric effect. Additionally, the syntheses of selected symmetrical and unsymmetrical pyridine-embedded phenazines were elaborated. To compare the influence of phosphorus and sulfur atoms on the structural characteristics of 10H-phenothiazine derivatives, the high-quality crystals of (4a,12a-dihydro-12H-benzo[5,6][1,4]thiazino[2,3-b]quinoxalin-12-yl)(phenyl)methanone (1) and selected phenazines 5,12-diisopropyl-3,10-dimethyldipyrido[3,2-a:3',2'-h]phenazine (5) and 5-isopropyl-N,N,3-trimethylpyrido[3,2-a]phenazin-10-amine (6a) were obtained. The structures of molecules 1, 2a, 2-mercapto-5,5-dimethyl-1,3,2-dioxaphosphinane 2-oxide (2b), 3,7-dinitro-10H-phenothiazine 5-oxide (3), 5 and 6a were determined by single-crystal X-ray diffraction measurements.

The First Examples of [3+2] Cycloadditions with the Participation of (E)-3,3,3-Tribromo-1-Nitroprop-1-Ene.

The first examples of [3+2] cycloaddition reactions between 3,3,3-tribromo-1-nitroprop-1-ene (TBMN) were explored on the basis of experimental and theoretical approaches. It was found that reactions involving TBMN and diarylnitrones realized with full regio- and stereoselectivity lead to respective 3,4-cis-4,5-trans-4-nitroisoxazolidines. The regioselecticity and the molecular mechanism of title processes was analyzed on the basis of the advanced DFT computational study.

(±)-Polysiphenol and Other Analogues via Symmetrical Intermolecular Dimerizations: A Synthetic, Spectroscopic, Structural, and Computational Study.

We report an improved total synthesis of 4,5-dibromo-9,10-dihydrophenanthrene-2,3,6,7-tetraol, (±)-polysiphenol, via intermolecular McMurray dimerization of 5-bromovanillin and subsequent intramolecular oxidative coupling as the key steps. The synthetic route is applicable to 4,5-dichloro- and 4,5-difluoro-halologues (as well as a 4,5-dialkyl-analogue). Distinctive AA'BB' multiplets in their 1H NMR spectra for the dimethylene bridges of the dibromo and dichloro compounds reveal them to be room-temperature stable atropisomers, while for the difluoro compound they present as a singlet. X-ray crystal structure determinations of their tetramethylated synthetic precursors show atropisomeric twist angles of 48°, 46°, and 32°, respectively, with the former representing the largest yet observed in any 4,5-disubstituted-9,10-dihydrophenanthrene. DFT computational studies reveal an unprecedented two-stage atropisomeric interconversion process involving time-independent asynchronous rotations of the dimethylene bridge and the biaryl axis for halologues containing chlorine or bromine, but a more synchronous rotation for the difluoro analogue.

Investigating Oxidative Addition Mechanisms of Allylic Electrophiles with Low-Valent Ni/Co Catalysts Using Electroanalytical and Data Science Techniques.

The catalysis by a π-allyl-Co/Ni complex has drawn significant attention recently due to its distinct reactivity in reductive Co/Ni-catalyzed allylation reactions. Despite significant success in reaction development, the critical oxidative addition mechanism to form the π-allyl-Co/Ni complex remains unclear. Herein, we present a study to investigate this process with four catalysis-relevant complexes: Co(MeBPy)Br2, Co(MePhen)Br2, Ni(MeBPy)Br2, and Ni(MePhen)Br2. Enabled by an electroanalytical platform, Co(I)/Ni(I) species were found responsible for the oxidative addition of allyl acetate. Kinetic features of different substrates were characterized through linear free-energy relationship (Hammett-type) studies, statistical modeling, and a DFT computational study. In this process, a coordination-ionization-type transition state was proposed, sharing a similar feature with Pd(0)-mediated oxidative addition in Tsuji-Trost reactions. Computational and ligand structural analysis studies support this mechanism, which should provide key information for next-generation catalyst development.

Using the Diamagnetic Coefficients to Estimate the Reduced Effective Mass in 2D Layered Perovskites: New Insight from High Magnetic Field Spectroscopy.

In this work, the current state of research concerning the determination of the effective mass in 2D layered perovskites is presented. The available experimental reports in which the reduced effective mass has been directly measured using magneto-absorption spectroscopy of interband Landau levels are reviewed. By comparing these results with DFT computational studies and various other methods, it is concluded that depending on the approach used, the found spans a broad range of values from as low as 0.05 up to 0.3 m. To facilitate quick and reliable estimation of , a model is proposed based solely on the available experimental data that bypass the complexity of interband Landau level spectroscopy. The model takes advantage of the value measured for (PEA)PbI and approximates the reduced effective mass of the given 2D layered perovskites based on only two experimental parameters—the diamagnetic coefficient and the effective dielectric constant. The proposed model is tested on a broad range of 2D layered perovskites and captures well the main experimental and theoretical trends.

Phytoconstituents of Withania somnifera unveiled Ashwagandhanolide as a potential drug targeting breast cancer: Investigations through computational, molecular docking and conceptual DFT studies.

Breast cancer is the second most common malignancy in females worldwide and poses a great challenge that necessitates the identification of novel therapeutic agents from several sources. This research aimed to study the molecular docking and molecular dynamics simulations of four proteins (such as PDB: 6CBZ, 1FDW, 5GWK and 2WTT) with the selected phytochemicals from Withania somnifera to identify the potential inhibitors for breast cancer. The molecular docking result showed that among 44 compounds, two of them, Ashwagandhanolide and Withanolide sulfoxide have the potential to inhibit estrogen receptor alpha (ERα), 17-beta-hydroxysteroid -dehydrogenase type 1 (17β-HSD1), topoisomerase II alpha (TOP2A) and p73 tetramerization domain that are expressed during breast cancer. The molecular dynamics (MD) simulations results suggested that Ashwagandhanolide remained inside the binding cavity of four targeted proteins and contributed favorably towards forming a stable protein-ligand complex throughout the simulation. Absorption, Distribution, Metabolism, Excretion and Toxicity (ADMET) properties confirmed that Ashwagandhanolide is hydrophobic and has moderate intestinal permeability, good intestinal absorption, and poor skin permeability. The compound has a relatively low VDss value (-1.652) and can be transported across ABC transporter and good central nervous system (CNS) permeability but did not easily cross the blood-brain barrier (BBB). This compound does not possess any mutagenicity, hepatotoxicity and skin sensitization. Based on the results obtained, the present study highlights the anticancer potential of Ashwagandhanolide, a compound from W. somnifera. Furthermore, in vitro and in vivo studies are necessary to perform before clinical trials to prove the potentiality of Ashwagandhanolide.

Experimental and theoretical investigation of thermodynamic properties and hydrogen bonding strength of binary mixtures: Insights from FTIR and DFT calculation

• Volumetric, acoustic and derived properties were reported for seven binary systems. • Influence of geometrical and hydrogen bonding on studied properties were reported. • FTIR analysis was carried out to confirm the hydrogen bond formation. • DFT calculations were performed, the resultant data is good agreement with experimental data. Present study reveals that experimental measurements of density ( ρ ), sound speed ( u ) of binary mixtures of o -toluidine with 1-propanol, 1-butanol, 1-pentanol, 1-hexanol, 1-heptanol, 1-octanol and 1-nonanol were measured at T =298.15 K and P =0.1 MPa. The ρ and u data was intern used to calculate the various thermodynamic properties. The attained results were used to understand the nature of interaction between like and unlike molecules in terms of hydrogen bonding, dipole-dipole interactions and packing efficiency. The derived excess properties were fitted into polynomial equations. The resultant V E magnitude gradually changes from negative sign to positive sign through the formation of ‘S’ type curve. The formation of hydrogen bonding and strength between the component molecules were confirmed by FTIR spectroscopy and DFT computational study, respectively. The results of the experimental and derived thermodynamic properties are good agreement with DFT theoretical model. Relation between the excess volumes of o-toluidine with chain length of 1-alkanoles: A graphical representation at 298.15 K.

The spectroscopic and computational study of anthracene based chemosensor - Ag+ interactions

Here in, we demonstrate a selective detection of Ag+ ion by the anthracene-based schiff base sensor AMC. The recognition event among sensor AMC and Ag+ ion was investigated by enhanced absorption band, red-shifted quenched emission spectra, electrochemical studies and DFT computational studies. The presence of Ag+ ion to solution of AMC quenched almost 50 % emission intensity of the ligand band. Data from high-resolution electrospray ionization mass spectrometry (ESI-HRMS), Ag+ titrations, and Job's plot studies all show that Ag+ binds to AMC in a 1:1 stoichiometric ratio.The quantitative parameters of sensor for silver ion are determined as the limit of detection (LOD) 5.95 × 10-7 M, and limit of quantitation (LOQ) 1.98 × 10-8 M in the linear range 3.48–20.31 × 10-6 M with good association affinity of 5.030 × 103 M−1. LMCT phenomenon from insilico studies, is in good agreement with the results obtained from other performed spectroscopic techniques. In addition, this sensor AMC was also successfully applied to real water samples for the identification and measurement of Ag+ ions.

Unusual Enantiodivergence in Chiral Brønsted Acid-Catalyzed Asymmetric Allylation with β-Alkenyl Allylic Boronates.

We report herein a rare example of enantiodivergent aldehyde addition with β-alkenyl allylic boronates via chiral Brønsted acid catalysis. 2,6-Di-9-anthracenyl-substituted chiral phosphoric acid-catalyzed asymmetric allylation using β-vinyl substituted allylic boronate gave alcohols with R absolute configuration. The sense of asymmetric induction of the catalyst in these reactions is opposite to those in prior reports. Moreover, in the presence of the same acid catalyst, the reactions with β-2-propenyl substituted allylic boronate generated homoallylic alcohol products with S absolute configuration. Unusual substrate-catalyst C-H⋅⋅⋅π interactions in the favoured reaction transition state were identified as the origins of observed enantiodivergence through DFT computational studies.

Unusual Enantiodivergence in Chiral Brønsted Acid‐Catalyzed Asymmetric Allylation with β‐Alkenyl Allylic Boronates

AbstractWe report herein a rare example of enantiodivergent aldehyde addition with β‐alkenyl allylic boronates via chiral Brønsted acid catalysis. 2,6‐Di‐9‐anthracenyl‐substituted chiral phosphoric acid‐catalyzed asymmetric allylation using β‐vinyl substituted allylic boronate gave alcohols with R absolute configuration. The sense of asymmetric induction of the catalyst in these reactions is opposite to those in prior reports. Moreover, in the presence of the same acid catalyst, the reactions with β‐2‐propenyl substituted allylic boronate generated homoallylic alcohol products with S absolute configuration. Unusual substrate‐catalyst C−H⋅⋅⋅π interactions in the favoured reaction transition state were identified as the origins of observed enantiodivergence through DFT computational studies.

AIEgens-NLOphores coumarin-triphenylamine chalcone derivatives: Synthesis, photophysical properties and DFT computational study

Three coumarin-triphenylamine chalcone derivatives (5a-c) with push-pull structures of type A-π-D and D-π-A-π-D were synthesized, varying the substituent at position 7 of coumarin. The characterization of the final compounds as for the intermediates was conducted using 1H and 13C NMR, FT-IR, and HRMS. The study of the photophysical properties of 5a-c revealed a strong solvatochromism, mainly in fluorescent emission, due to the formation of a twisted intramolecular charge transfer (TICT) state. Moreover, aggregation-induced emission (AIE) in MeCNH2O mixtures was notably observed, as well as a strong red emission in the solid state. Computational studies by DFT methods allowed to elucidate the molecular geometries of the ground (S0) and excited states (S1), assign vibrational modes and electronic transitions of IR and UV–Vis spectra, respectively, to describe the reactivity and the electronic distribution from the molecular electrostatic potential (MEP) and the HOMO-LUMO orbitals. Computationally calculated first and second-order hyperpolarizabilities show chalcones 5a-c as potential NLO materials.

Magnesium Complexes with Isomeric Pyrazol‐4‐ylidene and Imidazol‐2‐ylidene Ligands

AbstractDimagnesium(I) complexes [{(Arnacnac)Mg}2], where Arnacnac=HC(MeCNAr)2, Ar=Dip=2,6‐iPr2−C6H3, Ar=Dep=2,6‐Et2−C6H3, Ar=Mes=2,4,6‐Me3−C6H2, react with iodoarenes in oxidative addition reactions. With iodobenzene, magnesium phenyl and magnesium iodide complex fragments were obtained, and from a reaction with 4‐iodo‐1,2,3,5‐tetramethylpyrazolium iodide, [MePZI]I, the pyrazol‐4‐ylidene complex [(Dipnacnac)MgI(MePZ)] was structurally characterised, alongside other products. The isomeric imidazol‐2‐ylidene complex [(Dipnacnac)MgI(MeNHC)], where MeNHC is 1,3,4,5‐tetramethylimidazol‐2‐ylidene, was prepared and characterised. X‐ray crystal structure determinations and DFT computational studies have been carried out to compare the related complexes. The results show that the MePZ ligand is higher in energy and more nucleophilic than its more common isomeric MeNHC carbene.

Cytotoxic activity of nitrogen, sulfur, and oxygen chelated Pt(II) complexes; their DNA/BSA binding by in vitro and in silico approaches

Bioactivity of synthesized Pt(II) complexes have been explored by In vitro and In silico approaches. The complexes exhibit promising cytotoxic profile compared to recognized anticancer drugs. • Pt(II) based anticancer lead molecules are synthesized and characterized. • The Pt(II) complexes bind to DNA and BSA, which is supported by molecular docking study. • Anticancer property and induced ROS generation for the Pt(II) complex are comparable to recognized anticancer drugs. • The cell cycle arrest on MCF-7 is retarded in the G 1 phase induced by the Pt(II) drug candidates. A series of Pt(II) complexes [Pt(PEA)Cl 2 ], Pt1 ; [Pt(PEA)(OH 2 ) 2 ](NO 3 ) 2 , Pt2 ; [Pt(PEA)(LC)] + Pt3 ; [Pt(PEA)(NAC)] Pt4 ; [Pt(PEA)(CBDCA)] Pt5, and [Pt(PEA)(ox)] Pt6 with nitrogen, sulfur, and oxygen donors (where, PEA = 2-pyridylethylamine, LC = L-cysteine and NAC = N-acetyl-L-cysteine, CBDCA 2- = cyclobutyl-1,1-dicarboxylate, ox 2- = oxalate) have been synthesized and spectroscopically characterized for evaluation of their bioactivity like; anticancer property. A computational DFT study endorses the theoretical support to the experimental findings. Gel electrophoresis, DNA, BSA binding, viscosity measurements, and molecular docking of the complexes have been performed to evaluate their binding modes and binding aptitude. In vitro anticancer activity has been screened for Pt1 – Pt6 on human breast carcinomas MCF-7 and MDA-MB-231 against the globally acknowledged anticancer drugs. Cell cycle progression has been analyzed with MCF-7 cell lines to observe the probable death mechanism, and toxicity of the complexes has been measured by ROS generation on MCF-7 cell lines.