Thiocyanate Groups Research Articles

The Effects of Prenatal Exposure of Nicotine/Thiocyanate on the Pancreas of 1–Month‐Old Rat Offspring, a Histological Study

BackgroundMaternal cigarette smoking is associated with various adverse effects. This might be associated with impaired pancreatic functions, including the development of pancreatitis, as well as type II diabetes in the offspring of smoking mothers. Nicotine (NC) from cigarette smoke has been linked to several deleterious side effects. Thiocyanate (TCN) present in some body fluids, is consistently related to cigarette smoking, so TCN is being used as a biomarker to check for adult smoking cessation. This study aimed to evaluate the toxic effects of nicotine versus thiocyanate on the pancreas of developing rats.Materials and methodsFifteen pregnant female Sprague Dawley rats were divided into three groups (five rats each): group I, group II, and group III. Group I was considered as the control group; group II was treated with nicotine (6 mg/kg/day subcutaneously from gestation day 4–20); and group III was treated with potassium thiocyanate orally (25 mg/ kg/day from gestation day 4–20). Male offspring of each group were sacrificed after 1 month. Specimens from the pancreatic tail were processed for light microscopic examination.ResultsIn both NC and TCN treated groups, there were congested dilated blood vessels, increase in interlobular connective tissue and infiltration of mononuclear cells. The acini were separated by wide spaces, which may be due to cellular edema. Focal areas of acinar degeneration were found to be completely destroyed leaving empty spaces. Vacuolization of some cells of the acini was found in addition to deficient zymogen granules. Regarding the islets of Langerhans, there was vacuolization of some cells with deeply stained nuclei. These changes were more profound in the nicotine‐treated group than the TCN group.ConclusionThe present study demonstrated that prenatal nicotine administration among substances found in cigarettes, could be responsible for its degenerative changes in the pancreas more than thiocyanate.Support or Funding InformationNo funding was provided for this research.This abstract is from the Experimental Biology 2018 Meeting. There is no full text article associated with this abstract published in The FASEB Journal.

Cd(II) Pseudohalide Complexes with N, N′‐Bis(3‐ethoxysalicylidenimino) 1,3‐Diaminopropane: Crystal Structures, Hirshfeld Surface, Antibacterial and Anti‐Biofilm Properties

AbstractSelf‐assemblies of N2O4 donor Schiff base ligands, that is, N,N′‐Bis(3‐ethoxysalicylidenimino) 1, 3‐diaminopropane (H2LOEt) with cadmium acetate salts in presence of auxiliary co‐ligands thiocyanato/azido/chloride allow the formation of three anion control complexes, specifically, [Cd2LOEt(μ1,3‐SCN)(η1‐SCN)]n (1), {Cd4(LOEt)2(μ1,1‐N3)3(η1‐N3)]2 (2) and [Cd2(LOEt)(Cl)2.CH3OH].CH3OH] (3). Crystal structures of complexes 1–3 were determined by single‐crystal X‐ray diffraction studies. The single‐crystal X‐ray diffraction analysis confirmed that complex 1 is an one‐dimensional polymeric chain in which Cd(II) ions are bridged by one thiocyanate group bonding in an end‐to‐end fashion. Complex 2 is a centrosymmetric octanuclear complex with double end‐on azide (μ1,1‐N3−) as linker. On the other hand, 3 is a dinuclear complex with terminally bound Cl− ions. Analysis of the structure revealed that all the complexes possess a 4‐membered Cd2 (μ2‐O)2 core fastened by the combined coordination action of a doubly deprotonated ligand. Complexes 1–3 have been successfully characterized by elemental analyses, IR and UV‐Vis spectroscopy. The luminescent properties of complexes 1–3 have been studied in DMSO solution. The antibacterial and antibiofilm potential for complexes 1–3 were investigated against Gram‐positive and Gram‐negative bacterial strains. Intermolecular interactions with respect to percentages of hydrogen bonding of cadmium complexes were quantified by Hirshfeld surface.

Photocatalytic difunctionalisations of alkenes with N-SCN sulfoximines.

Reacting N-Br sulfoximines with ammonium thiocyanate leads to unprecedented sulfur reagents, which add to vinyl arenes under photocatalysis via N-centered sulfoximidoyl radicals. As a result, 1,2-difunctionalised products are obtained, which can subsequently be derivatised taking advantage of the unique properties of the thiocyanate group.

Synthesis and evaluation of the mutagenicity of 3-alkylpyridine marine alkaloid analogues with anticancer potential

Theonella sp is an important source of biologically–active 3-alkylpyridine alkaloids (3-APAs) that has shown a wide variety of promising biological effects. In the present work, two new 3-APAs analogues were synthesized based on molecular modeling studies to act as potential antimalarial agents. These theoneladin C analogues, containing the thiocyanate group in their chemical structures, were synthesized and evaluated against Plasmodium falciparum (IC50 values ranging from 2.3 to 5.5μM). The structural and energetic analysis demonstrated a high chemical affinity of the two analogues for their target, the heme group. However, despite the good antimalarial activity, the compounds exhibited high cytotoxicity and a lack of selectivity for human cell lines. These findings prompted us to evaluate the cytotoxicity of these compounds against human cancer cell lines. In order to better understand the mechanisms responsible for the toxicity, a variety of genotoxicity assays were performed in vitro. One of the compounds assayed presented an interesting selectivity and high toxicity to the human colon cancer cell line RKO-AS45-1. In addition, the results of the micronucleus assay, comet assay, Ames assay and annexin-V/propidium iodide staining showed that the synthetic alkaloids were able to induce chromosomal mis-segregation and trigger cell death by apoptosis. These results demonstrate that the compounds assessed herein may be promising prototypes of anticancer chemotherapeutic agents.

Benzoylphenyl thiocyanates are new, effective inhibitors of the mycobacterial resuscitation promoting factor B protein

BackgroundResuscitation promoting factors (Rpfs) are the proteins involved in the process of reactivation of the dormant cells of mycobacteria. Recently a new class of nitrophenylthiocyanates (NPTs), capable of inhibiting the biological and enzymatic activities of Rpfs has been discovered. In the current study the inhibitory properties of the compounds containing both nitro and thiocyanate groups alongside with the compounds with the modified number and different spatial location of the substituents are compared.MethodsNew benzoylphenyl thiocyanates alongside with nitrophenylthiocyanates were tested in the enzymatic assay of bacterial peptidoglycan hydrolysis as well as against strains of several actinobacteria (Mycobacterium smegmatis, Mycobacterium tuberculosis) on in-lab developed models of resuscitation of the dormant forms.ResultsIntroduction of the additional nitro and thiocyanate groups to the benzophenone scaffold did not influence the inhibitory activity of the compounds. Removal of the nitro groups analogously did not impair the functional properties of the molecules. Among the tested compounds two molecules without nitro group: 3-benzoylphenyl thiocyanate and 4-benzoylphenyl thiocyanate demonstrated the maximum activity in both enzymatic assay (inhibition of the Rpf-mediated peptidoglycan hydrolysis) and in the resuscitation assay of the dormant M. tuberculosis cells.ConclusionsThe current study demonstrates dispensability of the nitro group in the NPT’s structure for inhibition of the enzymatic and biological activities of the Rpf protein molecules. These findings provide new prospects in anti-TB drug discovery especially in finding of molecular scaffolds effective for the latent infection treatment.

Selenium-containing analogues of WC-9 are extremely potent inhibitors of Trypanosoma cruzi proliferation

The obligate intracellular parasite, Trypanosoma cruzi is the etiologic agent of Chagas disease or American trypanosomiasis, which is the most prevalent parasitic disease in the Americas. The present chemotherapy to control this illness is still deficient particularly in the chronic stage of the disease. The ergosterol biosynthesis pathway has received much attention as a molecular target for the development of new drugs for Chagas disease. Especially, inhibitors of the enzymatic activity of squalene synthase were shown to be effective compounds on T. cruzi proliferation in in vitro assays. In the present study we designed, synthesized and evaluated the effect of a number of isosteric analogues of WC-9 (4-phenoxyphenoxyethyl thiocyanate), a known squalene synthase inhibitor, on T. cruzi growth in tissue culture cells. The selenium-containing derivatives turned out to be extremely potent inhibitors of T. cruzi growth. Certainly, 3-phenoxyphenoxyethyl, 4-phenoxyphenoxyethyl, 4-(3-fluorophenoxy)phenoxyethyl, 3-(3-fluorophenoxy)phenoxyethyl selenocyanates and (±)-5-phenoxy-2-(selenocyanatomethyl)-2,3-dihydrobenzofuran arose as relevant members of this family of compounds, which exhibited effective ED50 values of 0.084 µM, 0.11 µM, 0.083, µM, 0.085, and 0.075 µM, respectively. The results indicate that compounds bearing the selenocyanate moiety are at least two orders of magnitude more potent than the corresponding skeleton counterpart bearing the thiocyanate group. Surprisingly, these compounds exhibited excellent selectively index values ranging from 900 to 1800 making these molecules promising candidates as antiparasitic agents.

SYNTHESIS, SPECTROSCOPIC AND ANTIBACTERIAL STUDY OF ZINC, COPPER AND NICKEL COMPLEXES WITH NEW DERIVATIVE OF L-ASCORBIC ACID

The metal(II) ion complexes of a tetradentate ligand L , namely bis[O,O-2,4;O,O-6,7(thiocyanatecarboxylic methyliden)]L-ascorbic acid are synthesized and characterized by 1 H, 13 C-NMR, elemental analysis (CHN), mass spectroscopy , UV-visible and Fourier Transform infrared (FTIR) methods. This ligand is prepared from the reaction of L-ascorbic acid and two moles of trichloroacetic acid in basic media (compound I) with two moles of potassium thiocyanate. The reaction of ( L) in ethanol with MCl 2 .xH 2 O gave complexes with the general formula [M(L)Cl 2 ] (where M= Ni(II), Cu(II) and Zn(II), respectively) characterized by FTIR, UV-Visible, molar conductance, atomic absorption, magnetic susceptibility. The analysis of IR, spectral data of all complexes propose that L is bonded to metal(II) ions through the two nitrogen atoms of thiocyanate groups and two oxygen atoms of hydroxyl moieties. The synthesized complexes were proposed to be octahedral in geometry. Among these complexes, the Zn(II) complex demonstrated good antibacterial activity.

Viability and migration of human renal cancer cells upon treatment with a superoxide dismutase mimic

Theonella sp is an important source of biologically–active 3-alkylpyridine alkaloids (3-APAs) that has shown a wide variety of promising biological effects. In the present work, two new 3-APAs analogues were synthesized based on molecular modeling studies to act as potential antimalarial agents. These theoneladin C analogues, containing the thiocyanate group in their chemical structures, were synthesized and evaluated against Plasmodium falciparum (IC50 values ranging from 2.3 to 5.5 μM). The structural and energetic analysis demonstrated a high chemical affinity of the two analogues for their target, the heme group. However, despite the good antimalarial activity, the compounds exhibited high cytotoxicity and a lack of selectivity for human cell lines. These findings prompted us to evaluate the cytotoxicity of these compounds against human cancer cell lines. In order to better understand the mechanisms responsible for the toxicity, a variety of genotoxicity assays were performed in vitro. One of the compounds assayed presented an interesting selectivity and high toxicity to the human colon cancer cell line RKO-AS45-1. In addition, the results of the micronucleus assay, comet assay, Ames assay and annexin-V/propidium iodide staining showed that the synthetic alkaloids were able to induce chromosomal mis-segregation and trigger cell death by apoptosis. These results demonstrate that the compounds assessed herein may be promising prototypes of anticancer chemotherapeutic agents.

THIOCYANATE COMPLEXES OF d-METALS: INFLUENCE OF CONCENTRATION OF KNCS AND NH4Cl ON A TYPE OF COORDINATION OF SCN-IONS BY FTIR SPECTROMETRY

By IR spectrometry thiocyanates aqueous solutions of divalent cations of cadmium, mercury, nickel, manganese, iron, zinc and cobalt were studied. It was found that cadmium (II), mercury (II), nickel (II), iron (II) thiocyanate ions coordinated by type thiocyanate, zinc (II) − according to the type isothiocyanate; cobalt (II) and manganese (II) coordination mode change depending on the concentration of potassium thiocyanate in a solution. These results are consistent with the theory of hard and soft acids and bases. Co2+ ions are intermediate acids, so they can coordinate with SCN− into two types; Zn2+ ions, although they belong to intermediate acids but have a strong affinity to nitrogen atoms, so thiocyanate group coordinated through nitrogen with Zn2+. Cations Hg2+ and Cd2+ are typical soft acids, so only coordinated SCN− ions through sulfur (as a mild base). Mn2+ ions can coordinate SCN− by two types. The effect of additives of the ammonium chloride ions on thiocyanate ions (0.5 mol/l) coordination with cobalt (II) ions was studie. With the increasing concentration of ammonium chloride in a solution a change occurs of coordination type with thiocyanate to isothiocyanate. It has been suggested that the increase in the concentration of potassium thiocyanate leads to the increase in the proportion of Co(NCS)42− and reduce the proportion of «free» water (unrelated with ions in the solution). Therefore, SCN− ions in the case Mn2+ and Co2+ oriented so that the hydrophobic sulfur atoms are external ones.Forcitation:Matveichuk Yu.V., Rakhman′ko E.M. Thiocyanate complexes of d-metals: influence of concentration of KNCS and NH4Cl on a type of coordination of SCN− ions by FTIR spectrometry. Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol. 2017. V. 60. N 7. P. 34-41.

Regioselective Synthesis of Thiocyanate‐Containing Isoxazolines via FeIII/K2S2O8‐Mediated Radical Thiocyanation/Cyclization Cascade Reaction of β,γ‐Unsaturated Oximes

AbstractA simple approach for the synthesis of thiocyanate‐containing isoxazolines by FeIII/K2S2O8 mediated radical thiocyanation/cyclization cascade reaction of accessible β,γ‐unsaturated oximes has been developed. The high selectivity, mild reaction conditions and absence of harmful heavy‐metal reagents render this reaction attractive. Additionally, the thiocyanate group from isoxazolines could be easily converted to various important functional groups, which could make these compounds important building blocks in organic synthesis.

Crystal structures and enhanced luminescence of Zn(II) and Cd(II) complexes containing conjugated organic ligands

By self-assembly of delocalized organic ligands (L1 and L2) with Cd(SCN)2, ZnI2 and Zn(NCS)2, three luminescent complexes ZnI2(L1)2 (I), [Cd(L1)2(μ1,3-SCN)2] n (II) and Zn(NCS)2(L2)2 (III) were obtained (L1 = 2-{5,5-dimethyl-3-[2-(pyridine-4-yl)ethenyl]cyclohex-2-enylidene}propanedinitrile and L2 = 2-{5,5-dimethyl-3-[2-(pyridine-3-yl)ethenyl]cyclohex-2-enylidene}propanedinitrile). The structures of the complexes were determined by single crystal X-ray diffraction analysis (CIF files CCDC nos. 1406116 (I), 1406115 (II), and 1400360 (III)). In complex I, Zn(II) is coordinated by two functional organic ligands and two I– ions, to form a I2N2 distorted tetrahedral geometry. In 1D coordination polymer II, the Cd(II) centers show six-coordinated geometries, two organic ligands and four SCN– ions involve in coordination with each Cd(II) center. The thiocyanate groups show μ1,3-SCN bridging coordination modes and the adjacent Cd(II) ions are bridged by double μ1,3-SCN ions to form an infinite chain. In complex III, Zn(II) is coordinated by two functional organic ligands and two NCS– groups, to form a N4 distorted tetrahedral geometry. Compared with the free ligands, the complexes show superior luminescent property with red-shift and enhancement of fluorescence intensity.

Control of interfacial charge-transfer interaction of dye and p-CuI in solid-state dye-sensitized solar cells

We systematically investigated the photovoltaic and absorption characteristics of solid-state dye-sensitized solar cells with CuI to elucidate the impact of the interaction between the dye and CuI. For the ruthenium complex N719, the incident photon-to-current conversion efficiency (IPCE) on the longer-wavelength side decreased owing to the change of the metal-to-ligand charge transfer (CT) of N719 due to the interaction between the thiocyanate groups of N719 and CuI. In contrast, when D149 — which included rhodanine groups — was used, the interaction with CuI and the resultant CT increased the IPCE. The results provide a new strategy for improving the photovoltaic performance by controlling the interfacial CT between the dye and CuI.

Nitrogen Plasma Surface Modification of Poly(3,4-ethylenedioxythiophene):Poly(styrenesulfonate) Films To Enhance the Piezoresistive Pressure-Sensing Properties

A conductive polymeric film, poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS), is surface-modified by nitrogen plasma in order to enhance its piezoresistive characteristics. With an optimized 3 min nitrogen plasma surface modification, the piezoresistive sensitivity and response were significantly enhanced. Hall measurements and temperature-dependent conductance measurements are carried out to determine the electron-hopping behavior of nitrogen-plasma-modified PEDOT:PSS films, suppressing the horizontal carrier conducting pathway in the PEDOT:PSS piezoresistive pressure sensors. X-ray photoelectron spectroscopy (XPS) and Raman spectroscopy are applied to observe the PEDOT:PSS film surface after being modified with nitrogen plasma. The presence of sulfamate (SO3–NH2) and thiocyanate (S–C≡N) groups indicates a breaking of the electrostatic bonding between PEDOT and PSS and a modification of the conductive PEDOT conjugated chain. At the film surface, the formation of thiocyanate groups of ...

Application of the Five-Membered Ring Ruthenium Products of Cyclometalation Reactions for Manufacturing Dye-Sensitized Solar Cells

Five-membered ring products of cyclometalation reactions are utilized as dyesensitizers for manufacturing very stable dye-sensitized solar cells. Such solar cells have greater stability than standard chelate-type N719 solar cells because the cyclometalated ligands in the five-membered ring products are stronger donors than the thiocyanate groups in the standard type. Solar cells with high overall energy conversion efficiencies are manufactured primarily by using three types of cyclometalated five-membered-ring ruthenium compounds: 1. A solar cell prepared with a phenylpyridine ruthenium compound, e.g., bis(4,4'-dicarboxy- 2,2'-bipyridine) 2-(2,4-difluorophenyl)pyridine ruthenium, shows an overall energy conversion efficiency of 10.1 %. 2. A solar cell with the ruthenium compound with 2,2’-bipyridine bearing two carboxyl ligands and two alkylthienothophene ligands and 2,3’-bipyridine bearing two alkyloxy ligands shows a high overall energy conversion efficiency with 9.4 % with the cobalt electrolyte [Co(phen)3]3+/2+. 3. A solar cell using a clometalated CNN tridentate ruthenium compound bearing an electron-donating substituent of a terminal substituent placed para to the triphenylamine achieves a high overall solar-to-electric energy conversion efficiency of 8.02 %. This result is almost the same as that of N3 under the same conditions. Keywords: Dye-sensitized solar cells, cyclometalation reactions, five-membered ring, ruthenium, photosensitizers.

A Two‐step Anodic Thiocyanation of Alkenes in Formic Acid

AbstractInitial formation of thiocyanogen [(SCN)2] by controlled potential anodic oxidation of NH4SCN in formic acid‐LiClO4 followed by addition of alkene as a second step, has been investigated for eight alkene derivatives. The results indicate that major products from most of the alkenes studied are addition products involving thiocyanate and formate groups. Also minor products of addition of isothiocyanate and thiocyanate groups, and allylic thiocyanates as substitution derivatives, were formed.

Chalcogen containing heterocyclic scaffolds: New hybrids with antitumoral activity

In this work, 27 novel hybrid derivatives containing diverse substituents with chalcogen atoms (selenium or sulfur) and several active heterocyclic scaffolds have been synthesized. Compounds were tested against two human cancer cells lines (MCF7 and PC-3) and a normal human mammary epithelial cell line (184B5) in order to determine their activity and selectivity against malignant cells. Ten compounds showed GI50 values below 10 μM in at least one of the cancer cell lines and six of them exhibited a selectivity index higher than 9. In general, selenium-containing compounds were more active than their corresponding sulfur analogs but we found some thiocyanate derivatives with comparable or higher activity and selectivity. Among the different substituents, the seleno- and thio-cyanate groups showed the most promising results. On the basis of their potent activity and high selectivity index, compounds 7e and 8f (containing a thiocyanate and a selenocyanate group, respectively) were selected for further biological evaluation. Both the compounds induced caspase-dependent cell death and cell cycle arrest in G2/M phase. In addition, these compounds do not violate any of the Lipinski's Rule of Five and thus possess good potential to become drugs, compound 7e being particularly promising.

Coadsorption of Dye Molecules at TiO2 Surfaces: A Photoelectron Spectroscopy Study

The effects of coadsorbing the amphiphilic ruthenium-based dye Z907 (cis-bis(isothiocyanato)(2,20-bipyridyl-4,40-dicarboxylato)(4,40-dinonyl-20-bipyridyl)ruthenium(II)) with the coadsorbent DPA (n-decylphosphonic acid) and with the organic dye D35 ((E)-3-(5-(4-(bis(2′,4′-dibutoxybiphenyl-4-yl)amino)phenyl)thiophen-2-yl)-2-cyanoacrylic acid) on mesoporous TiO2 were investigated using photoelectron spectroscopy (PES). Z907 is expected to adsorb to the TiO2 surface via the carboxylic acid groups. However, Z907 also shows signs of interacting with the TiO2 via the sulfur of the thiocyanate groups, and this interaction is affected by both the addition of DPA and D35. DPA, when added, exchanges with Z907 at the TiO2 surface, and each Z907 is replaced by six DPA molecules, but it does not affect the energy level alignment between Z907 and TiO2 substantially. Adding D35 to Z907 induces changes in the adsorption configuration of Z907 by the means of suppressing the interaction of the thiocyanate ligands and the Ti...

Two novel cation-induced supramolecular polymers with 2-3D polymeric cuprous thiocyanate frameworks: Synthesis, characterization and photocatalytic activities for the degradation of organic dye contaminants

In order to systematically explore the photocatalytic activity of the inorganic–organic supramolecular polymers induced by 1,1′-(1,n-alkylidene)bis[4-methylpyridinium] (n=1–2) cations, two novel cation-induced compounds, {(bmpm) [Cu2(SCN)4]}n (bmpm=1,1′-methylenebis[4-methylpyridinium] (1) and {(bmpe) [Cu2(SCN)4]}n (bmpe=1,1′-(1,2-ethanediyl)bis[4-methylpyridinium] (2) were obtained and characterized by X-ray crystallography. Compound 1 has a 3D framework with the cations trapped within host network cavities. Compound 2 possesses an infinite 2D supramolecular polypseudorotaxane structure linked by bridging thiocyanate groups. The third-order NLO, optical band gaps and photocatalytic activities of 1 and 2 were also evaluated. Remarkably, both 1 and 2 exhibited good photocatalytic abilities.

The ligating versatility of pseudohalides like thiocyanate and cyanate in copper(II) complexes of 2-benzoylpyridine semicarbazone: Monomer, dimer and polymer

Three new copper(II) complexes [Cu(bpsc)(NCS)]n (1), [Cu(Hbpsc)(NCS)2] (2) and [Cu(bpsc)μ2(NCO)]2 (3) of a semicarbazone Hbpsc (where Hbpsc=2-benzoylpyridine semicarbazone) with pseudohalides like thiocyanate and cyanate have been synthesized and characterized by elemental analyses, magnetic susceptibility and conductivity measurements, FT-IR, UV–Vis and EPR spectral studies. The interesting amido-iminol tautomerism enables the proligand to exist in amido form as well as deprotonated iminolate form thereby functioning as tridentate NNO donor, coordinating through pyridyl nitrogen atom, azomethine nitrogen atom and amido/iminolate oxygen atom in the complexes. Versatile coordinating behavior of pseudohalides gives rise to complexes with different nuclearities. Single crystal XRD studies showed that [Cu(bpsc)(NCS)]n (1) is a one dimensional polymer connected by single end-to-end (μ1,3) thiocyanate bridges whereas [Cu(Hbpsc)(NCS)2] (2) is monomeric in nature in which copper(II) center is bonded to two terminal thiocyanate groups. [Cu(bpsc)μ2(NCO)]2 (3) is an end-on cyanato bridged binuclear species and found to exhibit packing polymorphism. In all complexes, g values in frozen DMF indicate the presence of the unpaired electron residing in the dx2-y2 orbital.

Synthesis, characterization and crystal structure of dinuclear cobalt(II) macrocyclic complexes, containing thiocyanate and azide groups

Dinuclear cobalt(II) complexes with II–II oxidation state of 20-membered N4, binucleating macrocycle derived by a cyclic [2+2] condensation of isophthaldialdehyde with 1,3-diaminopropane have been synthesised and characterised by analytical, spectroscopic and X-ray diffraction methods. The solid and solution states investigations show that overall structures and geometries of the complexes are very similar. The molecular structure of [Co2L(OMe)(NCS)3], which has been determined by single crystal X-ray diffraction, indicate that the cobalt(II) ions have a distorted trigonal bipyramidal environment, with methoxy bridge in an equatorial positions and N-bound thiocyanate ion in axial positions to metals. Also, the structure of [Co2L(OMe)(NCS)3] complex was optimized using density functional theory for all of the possible spin states of the complex. The results indicated that septet spin state is the most stable form of the complex.