C2v Symmetry Research Articles

First-principles density-functional-theory calculations of formation and dissociation energies in germanene multivacancies

Stabilities and atomic geometries in germanene multivacancies has been studied. We carry out eight configurations, mono-, di-, tri-, tetra-, penta-, hexa-, hepta-, and octavacancies by using the density-functional-theory calculations (DFT). We calculate formation and dissociation energies to analyze the stability by finding the magic numbers. Magic numbers are the number of vacancy belonging to stable configurations. We find that di-, tetra-, hexavacancy, and octavacancies (2, 4, 6, and 8) are the magic numbers of gemanene multivacancies. Therefore, we propose that the magic numbers are 2n(n = 1, 2, 3, …). These results are in agreement with those of the DBCM (dangling-bond counting model). We also analize symmetries of the stable configurations and find that the di- and hexavacancies have C2h and D6h symmetries, respectively, while the tetra- and ocatavacancies belong to a C2v symmetry.

Tris(phosphaalkyne)tungsten Complexes

We report on the reactivity of a boryloxy-functionalized phosphaalkyne, [B]OCP ([B] = N,N′-bis(2,6-diisopropylphenyl)-2,3-dihydro-1H-1,3,2-diazaboryl), toward a series of tungsten(0) reagents to afford the novel complex W(η2-PCO[B])3(CO). As with related organometallic complexes of alkynes, the C3v symmetry adopted by this complex imposes that, of the three coordinated phosphaalkyne ligands, two act as four-electron donors while the remaining species donates two electrons to the tungsten metal center. W(η2-PCO[B])3(CO) readily loses carbon monoxide in the presence of Lewis bases to afford W(η2-PCO[B])3(L) (where L = PMe3, CNtBu).

Structural, docking and spectroscopic studies of a new piperazine derivative, 1-Phenylpiperazine-1,4-diium bis(hydrogen sulfate)

Abstract In this work, the new organic-inorganic hybrid material 1-Phenylpiperazine-1,4-diium bis(hydrogen sulfate) (1-PPHS) have been investigated. Experimental and theoretical studies of 1-PPHS are presented. The IR spectrum has been recorded in the regions 4000-400 cm−1. Optimized geometry, molecular properties, electronic structure and Vibrational spectra of 1-PPHS were calculated using B3LYP functional at 6–311++G(d,p) level of theory. The predicted geometrical parameters show very good correlations with the corresponding experimental ones. The complete vibrational assignments of expected 114 vibration modes for 1-PPHS were performed considering monodentate coordinations and C2V symmetries for both HSO4 groups. The harmonic force field and the scaled force constants for 1-PPHS at the same level of theory were also reported. The electronic absorption spectrum of the studied molecule was evaluated in the gas and solvent phase. Analysis of MEP has been done which recognizes electrophilic and nucleophilic sites. In the subject to understand the chemical reactivity and kinetic stability of the molecule, Frontiers Molecular Orbitals, electronic absorption wavelengths were investigated with molecular modeling methods. Intermolecular interactions were analyzed by Natural Bond Orbital NBO and topological AIM approaches and, also, these two studies clearly support the monodentate coordinations of both HSO4 groups by means of N–H⋯O–S interactions. The reduced density gradient (RDG) is also determined to study the different interactions within molecular structures. The characteristics of intermolecular interactions are analyzed using Fingerprint plots of Hirshfeld surface. Thermal stability of 1-PPHS is determined by thermogravimetric analyzes DTA and TG. Finally, inhibitor characteristics on Phosphodiesterase 10 A (PDE10) on human Monoamine oxidase B (MAOB) enzymes of determined stable compound of 1-PPHS were investigated via molecular docking using iGEMDOCK program.

Perchlorate‐Intercalated Layered Double Hydroxide of Ca and Al: Synthesis, Structure Refinement, and Reversible Dehydration

Hydrocalumite‐like layered double hydroxides are anionic clays comprising positively charged metal hydroxide layers of the composition [Ca2Al(OH)6(H2O)2]+. The water molecules provide the seventh coordination for the Ca2+ ion. Anions are intercalated in the interlayer space to balance the charge leading to a class of LDHs having the formula [Ca2Al(OH)6(H2O)2]·A (A = Cl, Br, I). Upon dehydration the Ca2+ ion gets coordinatively unsaturated, and crystal chemical considerations dictate that the layered structure should collapse. When A = ClO4–, the LDH dehydrates fully below 80 °C, but the layered structure is retained to well over 180 °C. Structure refinement shows that the ClO4– ion in the hydrated phase has one Cl–O bond parallel to the c‐axis, also the stacking direction (molecular symmetry C3v). Upon loss of water, the perchlorate ion not only diffuses to a different position, but also reorients in such way that one of its O atoms directly coordinates with the Ca2+ ion to provide for coordinative saturation of the Ca2+ ion. In the event, the local symmetry of the ClO4– ion is reduced. The hydrated phase is restored on cooling (temperature 27 °C, ambient humidity ca. 50 %).

Comparative Study of Substitutional N and Substitutional P in Diamond**Supported by the National Natural Science Foundation of China under Grant Nos 11704143, 11604023, 51672102, 51972135, 51632002, 51572108, 91745203 and 11634004, and the Program for Changjiang Scholars and Innovative Research Team in University under Grant No IRT_15R23.

Based on density functional theory calculations, it is found that for substitutional N in diamond the C3v symmetry structure is more stable, while C3v and D2d symmetry patterns for the substitutional P in diamond have comparable energies. Moreover, the substitutional N is a deep donor for diamond, while P is a shallow substitutional n-type dopant. This is attributed to the different doping positions of dopant (the N atom is seriously deviated from the substitutional position, while the P atom nearly locates in the substitutional site), which are determined by the atomic radius.

Single-ion magnet behavior of two pentacoordinate CoII complexes with a pincer ligand 2,6-bis(imidazo[1,5-a] pyridin-3-yl)pyridine

Two new air-stable mononuclear pentacoordinate CoII complexes [Co(bpip)(NCS)2] (1) and [Co(bpip)Br2] (2), which are based on a NNN-pincer ligand 2,6-bis(imidazo[1,5-a]pyridin-3-yl)pyridine (abbreviated as bpip), were successfully synthesized and structurally characterized. Although two different halogen and pseudohalogen terminal ligands were employed, single-crystal X-ray crystallographic analyses revealed that the CoII center of 1 and 2 adopts C4v symmetry and displays the similar distorted square-pyramidal geometry. Magnetic studies showed that two compounds exhibit slow magnetic relaxation in the presence of an applied dc field, namely, they display the behavior of single-ion magnets (SIMs). The reported two complexes enrich the chemistry of cobalt(II) single-ion magnets (SIMs) with low coordination numbers and highlight the differences in the magnetic behaviors caused by the different terminal ligands.

Structure, Spectroscopy, and Theoretical Analysis of Zero- and Three-Dimensional Lithium Plutonium Fluorides: Li4PuF8 and LiPuF5.

The reaction of 242PuO2 with HF and LiF under hydrothermal conditions results in the formation of Li4PuF8 and LiPuF5. These compounds were structurally characterized using single-crystal X-ray diffraction, and UV-vis-near-IR absorption spectroscopy was employed to confirm the oxidation state of the plutonium in the compounds as 4+. The structure of Li4PuF8 consists of [PuF8]4- anions that adopt a bicapped trigonal-prismatic geometry with approximate C2v symmetry. These molecules are bridged by Li+ cations. In contrast, LiPuF5 forms a dense three-dimensional network constructed from [PuF9]5- units that are bridged by F- anions. The Pu4+ cations are found within tricapped trigonal prisms. Extensive theoretical analysis of the electronic and bonding interactions is included with a comparison between the results derived from complete-active-space self-consistent-field at different levels of theory, quantum theory of atoms in molecules, interacting quantum atom, natural localized molecular orbital, and Wiberg bond order analyses. Covalent interactions in these compounds are examined, and intramolecular trends in covalent and electrostatic interactions are discussed.

Cobalt(II) “Scorpionate” complexes as electronic ground state models for cobalt-substituted zinc enzymes: Structure investigation by magnetic circular dichroism

Zinc centers in pseudo-tetrahedral geometry are widely found in biology, often with three histidine ligands from protein. The trispyrazolylborate “scorpionate” ligand is used as a model for this tris(histidine) motif, and spectroscopically active CoII is often used as a substitute for spectroscopically silent ZnII. In this work, four pseudo-tetrahedral scorpionate complexes with the formula (Tpt-Bu,Tn)CoL, where Tpt-Bu,Tn = hydrotris(3-tert-butyl, 5–2′-thienyl-pyrazol-1-yl)borate anion and L = Cl−, N3−, NCO−, or NCS−, were studied using variable-temperature, variable-field magnetic circular dichroism (VTVH MCD) spectroscopy. The major goal was to determine the axial and rhombic zero field splitting (ZFS) parameters (D and E, respectively) of these S = 3/2 systems and compare these ZFS parameters to those determined previously by high-frequency and -field electron paramagnetic resonance (HFEPR) spectroscopy on the same (L = Cl− and NCS−) or closely related complexes. Additionally, HFEPR studies were undertaken here on the complexes with L = N3−, NCO−. Crystal structures for these two complexes are also first reported here. The values of D determined by VTVH MCD were + 12.8 and + 3.6 cm−1 for the L = Cl− and NCS- complexes, respectively. These values are in close agreement with those for the same complexes as previously determined by HFEPR. The values of D determined by VTVH MCD were + 3.0 and + 6.6 cm−1 for the L = N3− and NCO- complexes, respectively. These values were not as close to those determined by HFEPR in the present study, which are 4.2 cm−1 ≤ |D| ≤ 5.6 cm−1 in Tpt-Bu,TnCoN3, and 8.3 cm−1 ≤ |D| ≤ 11.0 cm−1 in Tpt-Bu,TnCoNCO. The bands in MCD spectra of these complexes were assigned in C3v symmetry and a complete ligand-field analysis of the MCD data was made using the Angular Overlap Model (AOM), which is compared to previous results.

Quadruple bonding between iron and boron in the BFe(CO)3\u2212 complex

While main group elements have four valence orbitals accessible for bonding, quadruple bonding to main group elements is extremely rare. Here we report that main group element boron is able to form quadruple bonding interactions with iron in the BFe(CO)3- anion complex, which has been revealed by quantum chemical investigation and identified by mass-selected infrared photodissociation spectroscopy in the gas phase. The complex is characterized to have a B-Fe(CO)3− structure of C3v symmetry and features a B-Fe bond distance that is much shorter than that expected for a triple bond. Various chemical bonding analyses indicate that the complex involves unprecedented B≣Fe quadruple bonding interactions. Besides the common one electron-sharing σ bond and two Fe→B dative π bonds, there is an additional weak B→Fe dative σ bonding interaction. This finding of the new quadruple bonding indicates that there might exist a wide range of boron-metal complexes that contain such high multiplicity of chemical bonds.

First principles study on small ZrAln and HfAln clusters: Structural, stability, electronic states and CO2 adsorption

We report a first principles study based on density functional theory on the structural and electronic properties of transition metal Zr and Hf doped small aluminum clusters with 1–7 aluminum atoms. We have adopted B3PW91/LANL2DZ basis set to minimize the geometries of ZrAln and HfAln clusters. The stability analysis reveals that the ZrAl4 and HfAl4 structures with C2v symmetry and square pyramid geometry are the lowest energy structures. The most stable structures in ZrAl5 and HfAl5 are distorted tetrahedron type structure with symmetry C1. The binding energy per atom for transition metal-doped Aln clusters increases with the cluster size, while the second-order difference in total energy shows oscillatory behavior with even and odd cluster size. The HOMO – LUMO gap for ZrAln clusters is larger than the HfAln clusters except for n = 6 and 7. The HfAl4 clusters have more tendencies to accept or give away electrons. The negative charge exists on Zr and Hf indicating the electron transfers from Al atom to transition metal, Zr and Hf. The thermodynamical analysis suggests that the HfAl6 clusters with spin multiplicity one have the highest exothermicity compared to not only all considered Al clusters but also other transition metal-doped Al clusters as reported in J. Phys. Chem. C, 120, 10027 (2016). This reveals that the HfAl6 clusters with a spin multiplicity of one have more tendency towards the adsorption of CO2 compared to other clusters. The calculated adsorption energy of CO2 on ZrAln and HfAln nano clusters reveals the potential application for CO2 reduction.

Probing the structure and electronic properties of beryllium doped boron clusters: A planar BeB16\u2212 cluster motif for metallo-borophene

Beryllium-doped boron clusters display essential similarities to borophene (boron sheet) with a molecular structure characterized by remarkable properties, such as anisotropy, metallicity and high conductivity. Here we have determined low-energy structures of BeBn0/− (n = 10–20) clusters by utilizing CALYPSO searching program and DFT optimization. The results indicated that most ground states of clusters prefer plane or quasi-plane structures by doped Be atom. A novel unexpected fascinating planar BeB16− cluster with C2v symmetry is uncovered which possesses robust relative stability. Furthermore, planar BeB16− offers a possibility to construct metallo-borophene nano-materials. Molecular orbital and chemical bonding analysis reveal the peculiarities of BeB16− cluster brings forth the aromaticity and the strong interaction of B-B σ-bonds in boron network.

Density Functional Theory (DFT)-Based Bonding Analysis Correlates Ligand Field Strength with 99Ru Mössbauer Parameters of Ruthenium-Nitrosyl Complexes.

We applied density functional theory calculations to ruthenium-nitrosyl complexes, which are known to exist in high-level radioactive waste generating during reprocessing of spent nuclear fuel, to give a theoretical correlation between 99Ru Mössbauer spectroscopic parameters and ligand field strength for the first time. The structures of the series of complexes, [Ru(NO)L5] (L = Br-, Cl-, NH3, CN-), were modeled based on the corresponding single-crystal X-ray coordinates. The comparisons of the geometries and total energies between the different spin states suggested that the singlet spin state of [Ru(II)(NO+)L5] complexes were the most stable. This result was supported by the benchmark calculations of the 99Ru Mössbauer isomer shift (δ) and quadrupole splitting (ΔEQ) values. The calculated results of both the δ and ΔEQ values reproduced the experimental results by reported previously and increased in the order of L = Br-, Cl-, NH3, CN-. Finally, we estimated the ligand field strength (Δo) based on molecular orbitals, assuming C4v symmetry and showed the increase of Δo values in that order, being consistent with well-known spectrochemical series of ligands. The increase attributes to the strengthening of the abilities of σ-donor and π-acceptor of the L-ligands to the Ru atom, resulting in the increase of the δ values. Furthermore, the increase of the σ-type donation into Ru dx2-y2 orbital and the π-type back-donation from Ru dxz, dyz orbitals in that order caused the decrease of the electron density along the Ru-NO axis, resulting in the increase of the ΔEQ values. This study is expected to contribute to the ligand design for the ruthenium-nitrosyl complexes, leading to the drug design for NO carrier and the decontamination of radioactive ruthenium from the ecological system, as well as the recovery of platinum-group metals from high-level radioactive waste.

Molecular Pivot-Hinge Installation to Evolve Topology in Rare-Earth Metal-Organic Frameworks.

Linker desymmetrization has been witnessed as a powerful design strategy for the discovery of highly connected metal-organic frameworks (MOFs) with unprecedented topologies. Herein, we introduce molecular pivot-hinge installation as a linker desymmetrization strategy to evolve the topology of highly connected rare-earth (RE) MOFs, where a pivot group is placed in the center of a linker similar to a hinge. By tuning the composition of pivot groups and steric hindrances of the substituents on various linker rotamers, MOFs with various topologies can be obtained. The combination of L-SO2 with C2v symmetry and 12-connected RE9 clusters leads to the formation of a fascinating (4,12)-c dfs new topology. Interestingly, when replacing L-SO2 with a tetrahedra linker L-O, the stacking behaviors of RE-organic layers switch from an eclipsed mode to a staggered stacking mode, leading to the discovery of an intriguing hjz topology. Additionally, the combination of the RE cluster and a linker [(L-(CH3 )6 )] with more bulky groups gives rise to a flu topology with a new 8-c inorganic cluster. The diversity of these RE-MOFs was further enhanced through post-synthetic installation of linkers with various functional groups. Functionalization of each linker with acidic and basic units in the mesoporous RE-based PCN-905-SO2 allows for efficient cascade catalytic transformation within the functionalized channels.

Molecular Pivot‐Hinge Installation to Evolve Topology in Rare‐Earth Metal–Organic Frameworks

AbstractLinker desymmetrization has been witnessed as a powerful design strategy for the discovery of highly connected metal–organic frameworks (MOFs) with unprecedented topologies. Herein, we introduce molecular pivot‐hinge installation as a linker desymmetrization strategy to evolve the topology of highly connected rare‐earth (RE) MOFs, where a pivot group is placed in the center of a linker similar to a hinge. By tuning the composition of pivot groups and steric hindrances of the substituents on various linker rotamers, MOFs with various topologies can be obtained. The combination of L‐SO2 with C2v symmetry and 12‐connected RE9 clusters leads to the formation of a fascinating (4,12)‐c dfs new topology. Interestingly, when replacing L‐SO2 with a tetrahedra linker L‐O, the stacking behaviors of RE‐organic layers switch from an eclipsed mode to a staggered stacking mode, leading to the discovery of an intriguing hjz topology. Additionally, the combination of the RE cluster and a linker [(L‐(CH3)6)] with more bulky groups gives rise to a flu topology with a new 8‐c inorganic cluster. The diversity of these RE‐MOFs was further enhanced through post‐synthetic installation of linkers with various functional groups. Functionalization of each linker with acidic and basic units in the mesoporous RE‐based PCN‐905‐SO2 allows for efficient cascade catalytic transformation within the functionalized channels.

Stable axially symmetric atomic impurity in an fcc solid-Ba in rare gases.

Closed-shell metal atoms in rare gas solids tend to occupy highly symmetric polyhedral crystal sites, as follows from the generic triplet Jahn-Teller splitting of the S → P excitation bands and complies with the isotropic nature of the dispersion forces. Atypical 2 + 1 Jahn-Teller splitting inherent to axially symmetric sites observed recently for Ba atoms has been therefore interpreted as the defect accommodation. By modeling the structure, stability, and spectra of the Ba atom in the face-centered cubic rare gas crystals, we identify thermodynamically stable crystal site of axial C3v symmetry that explains experimental observations. We also demonstrate the dramatic effect of the interaction anisotropy on the trapping site structure and stability for an excited P-state atom. Our results provide strong evidence for stable axially symmetric accommodation of isotropic impurity in a close-packed lattice.

Spin-orbit coupling and vibronic transitions of two Ce(C4H6) isomers probed by mass-analyzed threshold ionization and relativistic quantum computation.

Ce atom reactions with ethylene, 2-butene, and isobutene are carried out in a pulsed laser vaporization molecule beam source. Ce-containing species are observed with time-of-flight mass spectrometry, and Ce(C4H6) is characterized with mass-analyzed threshold ionization (MATI) spectroscopy and relativistic quantum chemical calculations. Two structural isomers are identified for Ce(C4H6): one is the tetrahedronlike Ce[C(CH2)3] in C3v symmetry and the other is the five-membered metallocyclic Ce(CH2CHCHCH2) in Cs. The MATI spectrum of the C3v isomer exhibits two vibronic band systems separated by 88 cm-1, while that of the Cs isomer displays three split by 60 and 101 cm-1. The multiple band systems are attributed to spin-orbit splitting and vibronic transitions involving metal-hydrocarbon and hydrocarbon-based vibrations. The splitting in the C3v isomer arises from interactions of two triplet and two singlet states at the lowest energies, while each splitting in the Cs isomer involves two triplets and a singlet. Although the Ce atom has ground electron configuration 4f15d16s2, Ce valence electron configurations in both isomers are 4f16s1 in the neutral ground state and 4f1 in the ion. The remaining Ce 5d electrons in the isolated atom are spin paired in molecular orbitals that are a bonding combination between Ce 5dπ and hydrocarbon π* orbitals.

Microwave and FIR spectroscopy of dimethylsulfide in the ground, first and second excited torsional states

We present a new global study of the millimeter, submillimeter and far-infrared (FIR) spectra of dimethylsulfide ((CH3)2S). New microwave measurements have been carried out between 49 and 660 GHz using spectrometers in IRA NASU (Ukraine), and PhLAM Lille (France). Pure rotational transitions belonging to the three lowest torsional states (ν11,ν15) = (0,0), (1,0), (0,1) of the molecule as well as to intertorsional transitions (ν11,ν15) = (1,0) ↔ (0,1) observable in the millimeter and submillimeter wave ranges due to intensity borrowing via avoided-crossing interactions were combined with new assignments in the fundamental torsional band (AILES beamline of the synchrotron SOLEIL) and analyzed using a model developed for molecules with two equivalent methyl rotors and C2v symmetry at equilibrium (PAM_C2v_2tops program). The upper limit of the frequency range coverage for the microwave data was extended from 300 GHz to 660 GHz and all symmetry species in the torsional excited states and fundamental torsion band of the molecule were analyzed. The final fit included 87 parameters to give an overall weighted root-mean-square deviation of 0.71 for the dataset with J up to 60 consisting of 22277 microwave line frequencies belonging to the three lowest torsional states (ν11,ν15) = (0,0), (1,0), (0,1) as well as to intertorsional transitions (ν11,ν15) = (1,0) ↔ (0,1) and 5720 FIR line frequencies belonging to the observed fundamental band associated with the methyl-top torsion mode (ν11,ν15) = (0,1) ← (0,0). This investigation presents a twofold expansion in the J quantum number for the ground torsional state (ν11,ν15) = (0,0) and the fundamental torsional band (ν11,ν15) = (0,1) ← (0,0); and significantly extends the analysis for the excited torsional states with one torsional quantum excited (ν11,ν15) = (1,0) and (0,1) for which only 18 transitions with J ≤ 5 were analyzed in previous work.

The magic-sized carbon clusters on the transition metal surfaces with a four-fold symmetry

In order to understand the metal surface type dependent graphene chemical vapor deposition (CVD) growth, we have systematically explored the structural evolution of carbon clusters on Cu(100) substrate by using density functional theory (DFT) calculation. It is revealed that the most stable carbon clusters, Cn (n = 1–32), experience a structural transition from linear sp1 atom chain to sp2 2D network at a critical cluster size of n = 13. The highly stable sp2 network structures on a Cu(100) facet are mostly in a rectangular shape as the interplay between the C6v symmetry of graphene and the C4v symmetry of the Cu(100) surface leads to a C2v symmetry of the whole system. A few carbon clusters, C14, C20, C24 and C28, which all possesses the C2v symmetry are highly stable and possess the feature of magic sized clusters. Among them, C28 was found to have superior stability in a very large size range and are expected to be observed on various transition metal surfaces. Our study shows that graphene nucleation on a transition metal surface depends on surface type and symmetry dependent, which offers a theoretical guidance for the controllable CVD growth of graphene and graphene quantum dotes.

Optical properties of 2D photonic structures fabricated by direct laser writing

This paper presents the results of fabrication and investigation of different 2D photonic structures with the square C4v, hexagonal C6v, and pentagonal local C5v symmetry. The samples were created using the direct laser writing technique. The number of submicron scatterers varied from 25 to 10,000, and the lattice parameters varied in different samples in the range of 0.5 μm ≤ a ≤ 8.0 μm. Our experimental and theoretical studies demonstrate that 2D photonic structures reveal many remarkable optical effects. Created ordered and disordered photonic structures demonstrate a great variety of optical phenomena observed on a far-field screen placed behind the sample. When the random fluctuations of the orientation for individual rods were introduced to the perfect fishnet photonic structure, a crossover from Laue diffraction to speckle patterns was observed and investigated.

Computational investigation of structural, nonlinear optical and anti-tumor properties of dinuclear metal carbonyls bridged by pyridyl ligands with alkyne unit

Dinuclear metal carbonyls bridged by pyridyl ligands with alkyne unit, [(OC)5W]2(μ-DPA) (1), [(OC)5W]2(μ-DPB) (2) and [(OC)5W]2(μ-BPEB) (3), where DPA = 4,4′-dipyridylacetylene, DPB = 4,4′-dipyridylbutadiyne and BPEB = 1,4-bis(4′-pyridylethynyl)benzene, are optimized at B3LYP/(LANL2DZ)(6-31 + G(d)) level. Molecular structures of the complexes are characterized by computational structural parameters, IR, UV–Vis and NMR spectra. According to calculated structural parameters and spectral analysis, the environment geometry of central metal atoms was found to be close to ideal octahedral consistent with C4v symmetry. Non-linear optical (NLO) properties of the complexes are predicted from energy gap (ΔE), static dipole moment (μ), average linear polarizability (α), anisotropy of polarizability (Δα) and first hyperpolarizability (β) values. Since the μ, α and β values of the complexes are lower than that of reference urea, it is estimated that the complexes don't have NLO characteristics. Anti-tumor activities of the complexes are predicted from the highest occupied molecular orbital energy (EHOMO), the lowest unoccupied molecular orbital energy (ELUMO), energy gap (ΔE), hardness (η), electronegativity (χ), chemical potential (μcp), electrophilicity index (ω) and molecular docking studies. Comparison of the molecular descriptors and molecular docking results of the complexes with cis-platin indicates that all the complexes are the best candidate for anti-tumor drug.