Recent studies have demonstrated that magnetization switching in ferromagnets can be achieved through adsorbing chiral molecules on the surface without the need for current or external magnetic fields, offering a low-power mechanism for applications in spintronic devices. Molecules of opposite chirality cause opposite direction reversals of magnetization through the chiral-induced spin selectivity (CISS) mechanism. In this study, we demonstrate bidirectional magnetization switching in thin films of the ferrimagnetic insulator TmIG using a single-handed chiral molecule-a Cu coordination polymer of d-leucine. Through UV-vis circular dichroism and X-ray absorption spectroscopy, we determined that switching between different magnetic orientations is associated with interactions of the Cu molecules of d-leucine with the two distinct sublattices of the Fe ions in the TmIG, at the octahedral and tetrahedral sites. These results demonstrate that the CISS-driven magnetization switching in ferrimagnets is site-selective and energy-resolved. Our study demonstrates the unexpected versatility of the CISS mechanism for magnetization switching in ferrimagnets using single-chirality materials, thereby expanding the potential applications of chiral molecule adsorption-induced magnetization flipping.

This review presents a systematic examination of surface chemistry and advanced modulation of hexagonal boron nitride (h-BN) and its derivatives, emphasizing the unique structural, electronic, and optical properties that have enabled a wide range of applications. First, we discuss the inherent properties of h-BN, including high thermal stability, mechanical strength, and excellent electrical insulation. Next, we address chemical functionalization, doping, and the methods used to form heterostructures, which significantly enhance surface performance in various fields such as catalysis, sensing, and nanocomposites. We further explore the role of DFT in predicting the electronic structure and modifying the reactivity of h-BN surfaces, aiming to optimize these modifications for specific applications. This review critically analyzes synthesis methods for h-BN and its derivatives, with particular focus on chemical vapor deposition (CVD) as a scalable technique that ensures high-quality material production. We also examine potential synergies through heterostructures, emphasizing interactions between h-BN and two-dimensional material systems. This review highlights current challenges, such as achieving uniform functionalization of layers and maintaining surface stability under operational conditions. Finally, we outline promising areas for future research to overcome these challenges and facilitate new applications of h-BN derivatives in emerging technologies.

The clinical effectiveness of temozolomide (TMZ), a common chemotherapeutic drug, is often limited by early hydrolytic breakdown, inadequate site-specific buildup, and off-target release. To overcome these issues, we propose a novel drug delivery system that utilizes hexagonal boron nitride (h-BN) nanosheets functionalized with poly-L-histidine (PLH), leveraging h-BN's high loading capacity and PLH's pH-responsive properties. Using a combination of density functional theory (DFT) and molecular dynamics (MD) methods, we carefully examined how TMZ adsorbs, remains stable, and is released from both pristine and PLH-functionalized BN surfaces. DFT calculations showed strong non-covalent interactions between TMZ and the nanocarrier, with interaction energies from -19.87 to -55.64 kcal/mol. Non-Covalent Interaction (NCI) and Quantum Theory of Atoms in Molecules (QTAIM) analyses confirmed that van der Waals forces, it-it stacking, and hydrogen bonds primarily stabilize the drug-carrier complex, with PLH functionalization significantly increasing binding strength. MD simulations further indicated a high TMZ loading capacity of 90%, with reduced solvent exposure in PLHfunctionalized systems, where hydrogen bonding and electrostatic interactions contributed to stable drug retention. Importantly, under acidic conditions that mimic the tumor microenvironment, protonation of PLH led to effective TMZ desorption, with complex-3 showing the higher adsorption energy and better release profiles. Overall, these results highlight PLH-coated boron nitride as a promising pH-sensitive nanocarrier platform that offers efficient drug loading, stability in physiological conditions, and targeted release in acidic environments. This dual functionality provides a logical strategy to improve TMZ-based chemotherapy and could be applied to other hydrophilic anticancer agents.

Inspired by the multi-copper active sites in enzymes such as laccase, we report herein the synthesis, characterization, and structure–catalytic activity relationship of a series of bi- and tetranuclear Cu(I) complexes based on symmetrical triazene ligands. These ligands, which feature a central–N=N–N–backbone for metal coordination, offer a tunable electronic and steric environments through substitution at ortho, meta and para positions with electron-donating and electron-withdrawing groups. A library of triazene ligands was accessed via diazotization and coupling strategies, followed by metallation under mild conditions to afford discrete Cu(I) assemblies. X-ray crystallographic analysis of five representative examples revealed dinuclear and tetranuclear Cu(I) cores exhibiting short Cu···Cu distances (<2.62 Å), consistent with intramolecular cuprophilic interactions and influenced by the structure of ligands. In electrochemical studies in DMF with acetic acid as the proton source, the copper(I) triazenido complexes demonstrated catalytic activity for hydrogen evolution reaction (HER), with onset potentials and catalytic current densities correlating with substituent patterns. Notably, electron-withdrawing substituents at the triazenido ligands afforded lower overpotentials, while electron-donating substituents enhanced current densities, highlighting a tuneable balance between thermodynamic and kinetic parameters. This study represents the first comparative investigation of structure–catalytic property relationships for Cu(I)-triazenido complexes, whilst also establishing principles for future electrocatalyst design based on triazene ligands.

Cancer has a threatening impact on human health, and it is one of the primary causes of fatalities worldwide. Different conventional treatments have been employed to treat cancer, but their non-specific nature reduces their therapeutic efficacy. This study employs a C5N2-based targeted drug carrier to study the delivery mechanism of anticancer drugs, particularly cisplatin, carmustine, and mechlorethamine, using density functional theory (DFT). The geometries of the drugs, the C5N2 substrate, and the drug@C5N2 complexes were optimized at the PBE0-D3BJ/def2SVP level of theory. Interaction energy has been computed for the complexes which follow the trend, i.e., cisplatin@C5N2 > carmustine@C5N2 > mechlorethamine@C5N2. The NCI and QTAIM analyses confirmed the presence of van der Waals forces between the carmustine@C5N2 and mechlorethamine@C5N2 complexes, while weak hydrogen bonding has also been observed between the cisplatin@C5N2 complex. ELF analysis has been performed to analyze the degree of delocalization of electrons within the complexes, which manifests consistency with the findings of NCI and QTAIM analyses. The electronic properties of the analytes and the C5N2 substrate have been examined through FMO, CRDs, DOS, NBO, and EDD analyses. FMO, CRDs, and DOS analysis confirmed the enhanced reactivity of the complexes. NBO illustrated an electron density shift between the drugs and the C5N2 sheet, while EDD exhibited a substantial correlation with the NBO findings. Recovery time has been determined to assess the biocompatibility and the desorption behavior of the drugs. Moreover, negative solvation energies and increased dipole moments in a solvent phase manifested enhanced solubility and easy circulation of the drugs in biological media. Subsequently, this study illustrates that cisplatin@C5N2, carmustine@C5N2, and mechlorethamine@C5N2 complexes can be utilized as efficient drug delivery systems.

Recent studies have demonstrated that magnetization switching in ferromagnets can be achieved through adsorbing chiral molecules on the surface without the need for current or external magnetic fields, offering a low-power mechanism for applications in spintronic devices. Opposite chirality molecules cause opposite direction reversals of magnetization through the chiral-induced spin switching (CISS) mechanism. In this study, we demonstrate bidirectional magnetization switching in thin films of ferrimagnetic insulator TmIG using a single chirality molecule - a Cu metallopolymer of D-leucine. Through circular dichroism and X-ray absorption spectroscopy, we determined that switching between different magnetic orientations is associated with interactions of the D-leucine with the two distinct sublattices of the Fe ions in the TmIG, at octahedral and tetrahedral sites. Our study demonstrates the unexpected versatility of the CISS mechanism for magnetization switching in ferrimagnets using single chirality materials, thereby expanding the potential applications of chiral molecule adsorption-induced magnetization flipping.

In this study, the use of computational packages and WebMO to enhance student understanding of molecular properties, via hands-on simulations and associated calculations, were explored. Students were divided into groups and guided through three components: homonuclear diatomic molecules, heteronuclear diatomic molecules, and polyatomic molecules. The study’s overarching goal was to progressively introduce students to increasingly complex molecular systems, using a scaffolded approach, beginning with simple calculations to determine energy and bond lengths for basic molecules. Subsequently, students progressed to more intricate properties, such as dipole moments, before ultimately applying the knowledge acquired in the first two units to determine the same molecular properties of the complex molecules. Throughout the process, students successfully carried out various calculations and compared the computed values to the literature. Additionally, by introducing computational packages and WebMO into general chemistry courses, we aim to engage students in a more immersive and meaningful learning experience. The goal is to supplement traditional teaching methods and provide an alternative approach for students to explore and understand important molecular properties. This approach underscores the educational value of incorporating computational tools in the chemistry curriculum and encourages further exploration and development of similar teaching methods.

Carbon dioxide is naturally present in the Earth’s atmosphere and plays a role in regulating and balancing the planet’s temperature. However, due to various human activities, the amount of carbon dioxide is increasing beyond safe limits, disrupting the Earth’s natural temperature regulation system. Today, CO2 is the most prevalent greenhouse gas; as its concentration rises, significant climate change occurs. Therefore, there is a need to utilize anthropogenically released carbon dioxide in valuable fuels, such as formic acid (HCOOH). Single-atom catalysts are widely used, where a single metal atom is anchored on a surface to catalyze chemical reactions. In this study, we investigated the potential of Cu@Phosphorene as a single-atom catalyst (SAC) for CO2 reduction using quantum chemical calculations. All computations for Cu@Phosphorene were performed using density functional theory (DFT). Mechanistic studies were conducted for both bimolecular and termolecular pathways. The bimolecular mechanism involves one CO2 and one H2 molecule adsorbing on the surface, while the termolecular mechanism involves two CO2 molecules adsorbing first, followed by H2. Results indicate that the termolecular mechanism is preferred for formic acid formation due to its lower activation energy. Further analysis included charge transfer assessment via NBO, and interactions between the substrate, phosphorene, and the Cu atom were confirmed using quantum theory of atoms in molecules (QTAIM) and non-covalent interactions (NCI) analysis. Ab initio molecular dynamics (AIMD) calculations examined the temperature stability of the catalytic complex. Overall, Cu@Phosphorene appears to be an effective catalyst for converting CO2 to formic acid and remains stable at higher temperatures, supporting efforts to mitigate climate change.

Recent studies have demonstrated that magnetization switching in ferromagnets can be achieved through adsorbing chiral molecules on the surface without the need for current or external magnetic fields, offering a low-power mechanism for applications in spintronic devices. Opposite chirality molecules cause opposite direction reversals of magnetization through the chiral-induced spin selectivity (CISS) mechanism. In this study, we demonstrate bidirectional magnetization switching in thin films of ferrimagnetic insulator TmIG using a single chirality molecule - a Cu metallopolymer of d-leucine. Through UV-VIS circular dichroism and X-ray absorption spectroscopy, we determined that switching between different magnetic orientations is associated with interactions of the d-leucine with the two distinct sublattices of the Fe ions in the TmIG, at octahedral and tetrahedral sites. Our study demonstrates the unexpected versatility of the CISS mechanism for magnetization switching in ferrimagnets using single chirality materials, thereby expanding the potential applications of chiral molecule adsorption-induced magnetization flipping.

Cancer has a threatening impact on human health, and it is one of the primary causes of fatalities worldwide. Different conventional treatments have been employed to treat cancer, but their non-specific nature reduces their therapeutic efficacy. This study employs a C5N2-based targeted drug carrier to study the delivery mechanism of anticancer drugs, particularly cisplatin, carmustine, and mechlorethamine, using density functional theory (DFT). The geometries of the drugs, the C5N2 substrate, and the drug@C5N2 complexes were optimized at the PBE0-D3BJ/def2SVP level of theory. Interaction energy was computed for the complexes which follow the trend, i.e., cisplatin@C5N2 (−27.60 kcal mol−1) > carmustine@C5N2 (−19.69 kcal mol−1) > mechlorethamine@C5N2 (−17.79 kcal mol−1). The non-covalent interaction (NCI) and quantum theory of atoms in molecules (QTAIM) analyses confirmed the presence of van der Waals forces between the carmustine@C5N2 and mechlorethamine@C5N2 complexes, while weak hydrogen bonding has also been observed between the cisplatin@C5N2 complex. Electron localization function (ELF) analysis was performed to analyze the degree of delocalization of electrons within the complexes. The electronic properties of the analytes and the C5N2 substrate confirmed the enhanced reactivity of the complexes and illustrated electron density shift between the drugs and the C5N2 sheet. Recovery time was determined to assess the biocompatibility and the desorption behavior of the drugs. Moreover, negative solvation energies and increased dipole moments in a solvent phase manifested enhanced solubility and easy circulation of the drugs in biological media. Subsequently, this study illustrates that cisplatin@C5N2, carmustine@C5N2, and mechlorethamine@C5N2 complexes can be utilized as efficient drug delivery systems.

The electrocatalytic hydrogen evolution reaction, a half-cell reaction (reduction) in water splitting to produce H2 gas, is considered a green and sustainable way to replace the conventional fossil fuels. Developing a highly conductive, robust, and efficient non-precious hydrogen evolution reaction (HER) catalyst is a key step in the hydrogen economy. Therefore, herein, we have evaluated metallocorroles as single-atom catalysts (SAC) for HER. All calculations of M-Corrole (M represents Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) have been carried out by using state-of-the-art density functional theory computations. The thermal and electrochemical stability of metallocorroles is manifested by the calculation of interaction energy and ionization potential (IP), respectively. Using the Gibbs free energy (Delta GH*) of adsorbed hydrogen as the primary descriptor, the efficiency of catalysts has been studied. According to the Sabatier principle (Delta GH* approximate to 0), titanium anchored in the corrole central cavity (Ti@Corrole) shows the best result having Delta GH* of -0.02 eV for Volmer step. This outcome is further analyzed by charge transfer analysis (NBO analysis), and interactions are studied using the quantum theory of atoms in molecules (QTAIM analysis), and noncovalent interactions (NCI analysis). Ab initio molecular dynamics (AIMD) calculations were done to check temperature stability and indicated that the structure is stable on a range of temperatures. In addition to this, mechanistic study is done, which indicates that Ti@corrole and Sc@corrole follow Volmer-Heyrovsky pathway, whereas Cr@corrole and Sc@corrole follow Volmer-Tafel step for hydrogen evolution process.

Cucurbit-uril (CB-uril) family has witnessed a considerable increase in popularity over the last two decades due to its amazing binding ability which impart broad range of applications. Cucurbit-uril family members exhibit diversity in their binding pocket to accommodate guest molecules of different sizes which in turn impact the remarkable properties of these molecules. Herein, we have studied the influence of encapsulation on the kinetics and thermodynamics of the Diels-Alder reaction. Effects of binding pockets on the Diels-Alder reaction are explored by selecting CBn(n = 5-8)-uril. Bond evolution theory (BET) and non-covalent interaction (NCI) analyses have also been performed to gain insight into electronic distribution along the reaction route as well as bond formation/breakage to understand the mechanism of action and the role of weak/strong interactions between CBn-uril and reaction during the process. Activation energies for Diels-Alder reaction in CBn=6-8-uril (22.63 kcal mol-1, 21.37 kcal mol-1, and 19.45 kcal mol-1, respectively) are significantly lower than that of the bare re -action (25.45 kcal mol-1). While for P-DA reactions, activation energies within CBn=7,8-uril are observed as 19.29 kcalmol-1 and 14.45 kcalmol-1 (cis-1,2-dicyanoethylene), 18.46 kcalmol-1 and 14.65 kcalmol-1 (trans-1,2-dicyanoethylene), and 16.01 kcalmol-1 and 20.86 kcalmol-1 (tetracyanoethylene). CB7-uril has predicted the lowest activation energies for DA reaction with cis-1,2-dicyanoethylene and trans-1,2-dicyanoethylene compared to bare Ea approximate to 20.15 kcalmol-1 and 19.57 kcalmol-1, respectively. By making the reaction more exothermic with ER approximate to-40 kcal mol-1, CB6-uril has the lowest activation energy of approximate to 19.45 kcal mol-1, predicting CBn-uril as an effective cavity for researching the Diels-Alder process.

We report a computational investigation utilizing density functional theory (DFT) concerning the pure Gen, as well as their doped analogues (BiGen-1, TlGen-1) and p-n doped BiTlGen-2 clusters with n ranging from 5 to 12. To get a deeper insight in their properties, we focus on the size dependency of these Gen, BiGen-1, TlGen-1, and BiTlGen-2 clusters as well as their shape, relative stabilities, and thermochemical characteristics including binding energy, fragmentation energy, second-order energy difference, and HOMO-LUMO energy gaps. The systematic observations from the data of binding energies indicate that BiGen-1, TlGen-1 and BiTlGen-2 cluster have more structural and thermodynamic stability when compared with the pure Gen clusters. To validate the electronic characteristics of these clusters, additional energy gap-related parameters such as chemical hardness, vertical ionization potentials (VIP), and vertical electron affinities (VEA) are also computed. The doping seems to stabilize the Gen clusters and the highest stability has been achieved for BiGe7, TlGe9, and BiTlGe7 clusters as suggested by the combined effect of all these parameters.

One of the effective methods for the abatement of CO is oxidation. Over the past 15–20 years, transition metal corroles have been introduced as a new approach to coordination chemistry for catalysis. Herein, we performed a DFT study to examine the catalytic potential of Mn-Corrole for CO oxidation. To achieve the maximum efficiency of the catalyst, a single-atom catalyst (SAC) is used. Mn atom supported by the macrocycle called corrole resulting in Mn-Corrole. Based on the Eads (adsorption energy) results, the only possible mechanism (i.e. Eley Rideal mechanism) is studied. Optimizing the initial, transition, and final states of the reaction produces an energy profile that helps to examine the Ea (Activation energy) of this reaction. Further charge transfer analysis of Mn-Corrole and ER mechanism was analyzed. The weak interactions between reactants and products are examined through NCI (Non-covalent interaction) analysis. This study will further pave the path for using macrocycles for catalytic applications.

Nitroaromatics impose severe health problems and threats to the environment. Therefore, the detection of such hazardous substances is essential to save the whole ecosystem. Herein, the C5N2 sheet is used as an electrochemical sensor for the detection of 1,3-dinitrobenzene (1,3-DNB), trinitrotoluene (TNT), and picric acid (PA) using the PBE0/def2SVP level of theory as implemented in Gaussian 16. The highest interaction energy was observed for the picric acid@C5N2 complex. The trend in interaction energies for the studied system is PA@C5N2 >TNT@C5N2 >1,3-DNB@C5N2. The studied systems were further analysed by qualitative and quantitative analyses to determine the interactions between the nitroaromatic analytes and the C5N2 sheet. Electronic properties of all analytes@C5N2 complexes have been examined by NBO, EDD, FMO and DOS analysis. QTAIM analysis depicts the stronger non-covalent interactions for the PA@C5N2, which shows consistency with interaction energy and NCI analysis. Furthermore, NBO and FMO analyses show that the C5N2 substrate exhibits high sensitivity and selectivity towards the picric acid compared to TNT and 1,3-DNB nitroaromatics. EDD and DOS analyses are in agreement with NBO and FMO analyses. Furthermore, the recovery time of the studied system has been computed to determine the efficiency of C5N2 material as an electrochemical sensor. Overall, the results show that carbon nitride can be a good sensor for the detection of nitroaromatics.

Alzheimer’s disease (AD) is a progressive neurological illness that is distinguished clinically by cognitive and memory decline and adversely affects the people of old age. The treatments for this disease gained much attention and have prompted increased interest among researchers in this field. As a springboard to explore new anti-Alzheimer’s chemical prototypes, the present study was carried out for the synthesis of benzoxazole-oxadiazole analogues as effective Alzheimer’s inhibitors. In this research work, we have focused our efforts to synthesize a series of benzoxazole-oxadiazole (1–19) and evaluating their anti-Alzheimer properties. In addition, the precise structures of synthesized derivatives were confirmed with the help of various spectroscopic techniques including 1H-NMR, 13C-NMR and HREI-MS. To find the anti-Alzheimer potentials of the synthesized compounds (1–19), in vitro acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE), inhibitory activities were performed using Donepezil as the reference standard. From structure-activity (SAR) analysis, it was confirmed that any variation found in inhibitory activities of both acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) enzymes were due to different substitution patterns of substituent(s) at the variable position of both acetophenone aryl and oxadiazole aryl rings. The results of the anti-Alzheimer assay were very encouraging and showed moderate to good inhibitory potentials with IC50 values ranging from 5.80 ± 2.18 to 40.80 ± 5.90 µM (against AChE) and 7.20 ± 2.30 to 42.60 ± 6.10 µM (against BuChE) as compared to standard Donepezil drug (IC50 = 33.65 ± 3.50 µM (for AChE) and 35.80 ± 4.60 µM (for BuChE), respectively. Specifically, analogues 2, 15 and 16 were identified to be significantly active, even found to be more potent than standard inhibitors with IC50 values of 6.40 ± 1.10, 5.80 ± 2.18 and 6.90 ± 1.20 (against AChE) and 7.50 ± 1.20, 7.20 ± 2.30 and 7.60 ± 2.10 (against BuChE). The results obtained were compared to standard drugs. These findings reveal that benzoxazole-oxadiazole analogues act as AChE and BuChE inhibitors to develop novel therapeutics for treating Alzheimer’s disease and can act as lead molecules in drug discovery as potential anti-Alzheimer agents.

We report the determination of the absolute configuration of a diterpenoid, namely, ballonigrin lactone A (BLA), by comparison of the computed optical rotations, [α]D, of its two diastereomers using density functional theory (DFT) calculations to the experimental [α]D value of +22.4. One of the diastereomers having configurations 4S, 5R, 6S, 10S, 15S was named "α-BLA," and the other one with configuration 4S, 5R, 6S, 10S, 15R was called "β-BLA". Six conformers for each diastereomer (α-BLA and β-BLA) of BLA were identified through their conformational analysis. [α]D values of these six conformations for each diastereomer were calculated using DFT at the mPW1PW91/6-311G(d,p)/SMDChloroform level of theory, leading to the conformationally averaged [α]D values of -96.8 for α-BLA and +65.1 for β-BLA. Thus, it was found that the experimental [α]D value of +22.4 was of 4S, 5R, 6S, 10S, 15R, i.e., β-BLA. Experimental and computed nuclear magnetic resonance (NMR) data were also compared, and this comparison was in accordance with the conclusion drawn from the comparison of [α]D values. Finally, the results were augmented with the calculation of the DP4 analysis, and the probability obtained also endorsed our earlier calculations.

Using density functional theory calculations, the most probable conformation of CN- based carboxyl substituted bambus[6]uril complex was investigated. The molecular complex shows the C3 symmetry in which the cyanide anion resides in the cavity of the macrocyclic complex. The parent macrocycle reduces the diameter of its inner cavity to adjust the anionic specie. Furthermore, we report the AIM and NCI analysis to interpret various non -covalent interactions between the CN- and carboxyl-substituted BU[6] macrocycle. The results of NCI analysis show certain types of noncovalent interactions between the receptor and anion, which are responsible for the stability of the complex. Four N H-type interactions between the anion and hydrogen atoms of the methine group in the macrocycle exhibit H-bonds, which are analyzed by QTAIM. The interaction energy of the optimized complex was -81.25 kcal/mol.

Novel spiropyrazoline-indolinones (4a-t) have been synthesized successfully in neutral deep eutectic solvents by reacting 5-Cl/Br-isatin (1a-b) with aromatic ketones (2a-b) and a variety of substituted hydrazines (3a-e) in good to excellent yields. This eco-friendly straightforward synthetic protocol discloses good functional group compatibility. The conventional synthetic approach was compared with the greener route of microwave-assisted synthesis of spiropyrazolines using ethanol. This approach utilized mild reaction conditions which furnished high yields in short reaction time employing one pot two-step multicomponent. All new compounds were structurally confirmed by detailed spectroscopic analysis and density functional theory calculations. This method provides efficient access to spiropyrazole derivatives using biodegradable and green solvent.

Cancer is the abnormal division and multiplication of cells in an organ or tissue. It is the second leading cause of death globally. There are various types of cancer such as prostate, breast, colon, lung, stomach, liver, skin, and many others depending on the tissue or organ where the abnormal growth originates. Despite the huge investment in the development of anticancer agents, the transition of research to medications that improve substantially the treatment of cancer is less than 10%. Cisplatin and its analogs are ubiquitous metal-based anticancer agents notable for the treatment of various cancerous cells and tumors but unfortunately accompanied by large toxicities due to low selectivity between cancerous and normal cells. The improved toxicity profile of cisplatin analogs bearing bidentate ligands has motivated the synthesis of vast metal complexes of bidentate ligands. Complexes derived from bidentate ligands such as β-diketones, diolefins, benzimidazoles and dithiocarbamates have been reported to possess 20 to 15,600-fold better anticancer activity, when tested on cell lines, than some known antitumor drugs currently on the market, e.g. cisplatin, oxaliplatin, carboplatin, doxorubicin, and 5-fluorouracil. This work discusses the anticancer properties of various metal complexes derived from bidentate ligands, for possible application in chemotherapy. The results discussed were evaluated by the IC50 values as obtained from cell line tests on various metal-bidentate complexes. The structure-activity relationship study of the complexes discussed, revealed that hydrophobicity is a key factor that influences anticancer properties of molecules.