Compounds CS2 Research Articles

Spectroscopic, Computational(DFT), Quantum mechanical studies and protein-ligand interaction of Schiff base 6,6-((1,2-phenylenebis(azaneylylidene))bis(methaneylylidene))bis(2-methoxyphenol) from o-phenylenediamine and 3- methoxysalicylaldehyde

Infrared, 1HNMR, 13CNMR, and VU-Visible spectroscopy have been used to characterize the novel 6,6-((1,2-phenylenebis(azaneylylidene))bis(methaneylylidene))bis(2-methoxyphenol) (CS2). The compound was optimized from B3LYP with a cc-pVDZ basis set, which also was compared to the DFT method with good agreement. The absorption spectrum was computed with the TD-DFT method with the IEFPCM solvation model and the solvent is dimethyl sulfoxide, this is same for the experimental method; the observed electronic spectra peak is very close to calculated one. The calculated NMR study was used for the standard GIAO method and the solvent is DMSO. The experimental nmr study solvent is dmso. Physicochemical properties are indicating the compound CS2 has a moderate drug likeness character. The docking result is the compound CS2 was a moderate binding energy score through E.coli (1RQI) protein; based on the PASS study results.

The Role of Different Alkali Metals in the A15Tl27 Type Structure and the Synthesis and X-ray Structure Analysis of a New Substitutional Variant Cs14.53Tl28.4.

Alkali metal thallides have been known since the report of E. Zintl on NaTl in 1932. Subsequently, binary and ternary thallides of alkali metals have been characterized. At an alkali metal proportion of approximately 33% (A:Tl~1:2, A = alkali metal), three different unique type structures are reported: K49Tl108, Rb17Tl41 and A15Tl27 (A = Rb, Cs). Whereas Rb17Tl41 and K49Tl108 feature a three-dimensional sublattice of Tl atoms, the A15Tl27 structure type includes isolated Tl11 clusters as well as two-dimensional Tl-layers. This unique arrangement is only known so far when the heavier alkali metals Rb and Cs are included. In our contribution, we present single-crystal X-ray structure analyses of new ternary and quaternary compounds of the A15Tl27 type structure, which include different amounts of potassium. The crystal structures allow for the discussion of the favored alkali metal for each of the four Wyckoff positions and clearly demonstrate alkali metal dependent site preferences. Thereby, the compound Cs2.27K12.73Tl27 unambiguously proves the possibility of a potassium-rich A15Tl27 phase, even though a small amount of cesium appears to be needed for the stabilization of the latter structure type. Furthermore, we also present two compounds that show an embedding of Tl instead of alkali metal into the two-dimensional substructure, being equivalent to the formal oxidation of the latter. Cs14.53Tl28.4 represents the binary compound with the so far largest proportion of incorporated Tl in the structure type A15Tl27.

Synthesis and Evaluation of Antiepileptic Activity of Newly Designed Coumarin-Sulfonamide Hybrids

The combination of different heterocyclic rings to form a multifunctional compound is a new approach to get the potent and selective compounds, which can act as antiepileptic drugs. In this study we designed and synthesized the hybrid of the coumarin ring with sulfonamide moiety. Coumarin sulfonamide hybrids (CS1-CS7) were synthesized by Knoevenagel condensation of methyl anilinosulfonyl acetate with substituted salicyaldehyde in the presence of catalytic base. The synthesized hybrid compounds were characterized by means of mass, 1H & 13C NMR and FTIR spectroscopy, moreover antiepileptic activity was screened through seizure model of epilepsy using pentylenetetrazole and maximal electroshock. According to results, compound CS-2 remained to be highest potent and presented significant protection at 60 mg/kg in both the seizure models. Furthermore, compound CS-2 was also evaluated for biochemical and a histopathological study in which no significant results were obtained. In addition to former activities, compound CS-2 was also examined for liver toxicity.

New mixed compound Cs2.8Tl1.2(SO4)1.48(SeO4)0.52.[Te(OH)6]2: Synthesis, structural characterization, vibrational studies and phase transitions

The new compound Cs2.8Tl1.2(SO4)1.48(SeO4)0.52.[Te(OH)6]2 (CsTlSSTe) was characterized by X-ray single crystal analysis performed at room temperature, revealing that it crystallizes in the space group P21/n, with the following crystal data: a = 11.8967(4)Å, b = 14.1486(5) Å, c = 13.1612(5) Å, β = 108.973(1)°, V = 2094.96(13) Å3 and Z = 4. However, the main features of these atomic arrangements consist in the coexistence of three different anions in the unit cell, connected by (O–H…O) hydrogen bonds that pave the way for building the crystal.Furthermore, the spectroscopic results, at room temperature, confirmed the existence of both cationic and anionic parts, which is in perfect harmony with the results obtained from structural measurements. Three-phase transitions at (411, 425 and 498) K were obtained by means of Differential scanning calorimetry (DSC). Finally, thermal decomposition of the sample salt takes place at much higher temperatures, with an onset of approximately 437 K.

Thiazolidinone Constraint Combretastatin Analogs as Novel Antitubulin Agents: Design, Synthesis, Biological Evaluation and Docking Studies.

Microtubules act as a useful and strategic molecular target for various anticancer drugs that binds to its distinct sites in tubulin subunits and inhibits its polymerization and ultimately leads to cell death. Moreover, numerous reports highlight the cytotoxic effects of constraint Combretastatin analogs and thiazolidinone derivatives. Therefore, the present study investigates the potential of thiazolidinone constraint combretastatin analogs as tubulin inhibitors. By incorporating silica supported fluroboric acid, a series of thiazolidinone constraint combretastatin analogs were synthesized in a microwave reactor under solvent free conditions. To optimize the reaction conditions, the detailed investigation was done for the catalytic influence of HBF4-SiO2. All the synthesized analogs were assessed for in-vitro cytotoxicity against THP-1, COLO-205, HCT-116 and A-549 human cancer cell lines. Top hits were further examined for their tubulin polymerization inhibition and their effect on microtubule assembly. The significant cytotoxicity and tubulin polymerization inhibition of the most potent structure was further rationalized by molecular modelling studies. The results stated that CS-2, CS-3 and CS-20 possessed significant cytotoxic potential with the IC50 values ranging from 1.21 to 5.50 μM against THP-1, COLO-205, HCT-116 human cancer cell lines. Established structure activity relationship revealed that the nature of Ring A substantially influences the cytotoxic potential of the compounds. Placement of methoxy substituents on the phenyl ring (Ring A) was found to be the most preferred structural feature. Compound CS-2 was found to considerably inhibit the tubulin polymerization (IC50 value 2.12 μM) and caused disruption of microtubule assembly as demonstrated by immunoflourescence technique. In molecular modelling studies, CS-2 exhibited various hydrophobic as well as hydrogen bonding interactions at colchicine binding site and was found to be stabilized in this cavity. This work provides an efficient methodology for the synthesis of antitubulin thiazolodinonecombretastatin hybrids.

Structure and thermoelectric properties of the quaternary compound Cs2[PdCl4]I2 with ultralow lattice thermal conductivity

We study the electronic structure and thermoelectric properties of Cs2[PdCl4]I2 with ultralow lattice thermal conductivity using first-principles calculations and the semi-classical Boltzmann transport theory. The coexistence of several ionic and covalent bonds in Cs2[PdCl4]I2 indicates a similar Zintl phase crystal structure. Cs2[PdCl4]I2 is an indirect-band semiconductor with high density of states near the valence band maximum, which leads to high Seebeck coefficients even at high carrier concentrations. The calculated transport properties of p-type Cs2[PdCl4]I2 are higher than that of the known high-performance thermoelectric material CuGaTe2. The combination of good transport properties and ultralow lattice thermal conductivity suggests that Cs2[PdCl4]I2 can be a promising p-type thermoelectric material.

Biological Activities of Oleanolic Acid Derivatives from Calendula officinalis Seeds

Phytochemical examination of butanol fraction of Calendula officinalis seeds led to the isolation of two compounds identified as 28-O-β-D-glucopyranosyl-oleanolic acid 3-O-β-D-glucopyranosyl (1→3)-β-D-glucopyranosiduronic acid (CS1) and oleanolic acid 3-O-β-D-glucopyranosyl (1→3)-β-D-glucopyranosiduronic acid (CS2). Biological evaluation was carried out for these two compounds such as melanin biosynthesis inhibitory, hyaluronic acid production activities, anti obesity using lipase inhibition and adipocyte differentiation as well as evaluation of the protective effect against hydrogen peroxide induced neurotoxicity in neuro-2A cells. The results showed that, compound CS2 has a melanin biosynthesis stimulatory activity; however, compound CS1 has a potent stimulatory effect for the production of hyaluronic acid on normal human dermal fibroblast from adult (NHDF-Ad). Both compounds did not show any inhibitory effect on both lipase and adipocyte differentiation. Compound CS2 could protect neuro-2A cells and increased cell viability against H2 O2 . These activities (melanin biosynthesis stimulatory and protective effect against H2 O2 of CS2 and hyaluronic acid productive activities of these triterpene derivatives) have been reported for the first time. Copyright © 2016 John Wiley & Sons, Ltd.

Glycerol acetalization with formaldehyde using water-tolerant solid acids

The acid-catalyzed reaction of glycerol with aqueous formaldehyde was studied using various heterogeneous catalysts for the production of glycerol formal. Owing to the high amount of water involved in the reaction medium, three types of water-tolerant heterogeneous catalysts namely acid functionalized periodic mesoporous organosilicas (PMOs), zeolite ZSM-5 and a heteropoly compound Cs2.5H0.5PW12O40 as well as commercial catalyst Amberlyst-15 were used for glycerol acetalization. The activity of Cs2.5H0.5PW12O40 was found superior to that of the other catalysts and the glycerol conversion was over 70% within 60min of reaction time. The effects of different parameters including temperature, feed composition and catalyst content, were studied as well. The distribution of the two glycerol formal isomers could be controlled by changing reaction parameters. Optimum reactive parameters were studied to control the distribution of the acetal isomers aiming to reach a high selectivity to the six-member ring isomer.

Crystal structure of Cs2[Mo10S10O10(OH)10(H2O)4](C4H2S(PO2H)2)∙21H2O

We have determined the crystal structure of a supramolecular compound Cs2[Mo10S10O10(OH)10(H2O)4](C4H2S(PO2H)2)∙21H2O comprising quasi-one-dimensional chains consisting of alternating cyclical [Mo10S10O10(OH)10(H2O)4] clusters and C4H2S(PO2H2)2 acid residuals of thiophene-2,5-diphosphonic acid hydrogen bonded with each other.

Crystal and molecular structure of dicesium bis(malonato)-di-μ-sulphido-bis[oxomolybdate(V)] dihydrate: Cs2[Mo2O2S2(malonate)2(H2O)2]·2H2O

The compound Cs2[Mo2O2S2(C3H2O4)2(H2O)2]·2H2O has been synthetized and isolated as single crystals. It crystallizes in the Pnma space group and the structural analysis reveals that all the components are held together to build a 3D compact layered network, evidencing that {Mo2O2S2}-based molecular complexes can be used as building units for the elaboration of metal organic frameworks materials.

Two New Cesium Thiotellurates: Cs2[TeS2] and Cs2[TeS3

AbstractThermal decomposition of cesium azide (CsN3) leaves elemental cesium behind, which was in‐situ produced and used for the syntheses of the two new cesium thiotellurates Cs2[TeS2] and Cs2[TeS3] along with appropriate amounts of tellurium and sulfur. The first compound crystallizes orthorhombically in space group Cmc21 with the lattice parameters a = 783.39(4), b = 1126.72(8), c = 823.04(5) pm (Z = 4) and the second one monoclinically in space group P21/n with the lattice parameters a = 997.12(6), b = 1269.71(8), c = 1410.23(9) pm, β = 91.218(3)° (Z = 8). While ψ1‐tetrahedral complex thiotellurate(IV) anions [TeS3]2– are found as pyramids in Cs2[TeS3], Cs2[TeS2] comprises ψ2‐tetrahedral thiotellurate(II) units [TeS2]2– as boomerangs and both occur isolated in the corresponding structures. In each of the title compounds, the anionic part of the structures is arranged layer‐like with Cs+ cations sitting in between the layers. The cesium cations in the sulfur‐rich compound Cs2[TeS3] exhibit coordination numbers of seven and eight, while in the Cs2[TeS2] these cations are surrounded by only six sulfide anions. But even the lone‐pair electrons at the central Te4+ and Te2+ cations help to complete the Cs+ coordination spheres in both cases.

Synthesis, Crystal Structures, and Vibrational Spectra of Novel Azidopalladates of the Alkali Metals Cs2[Pd(N3)4] and Rb2[Pd(N3)4]·2/3H2O

AbstractThe transparent dark orange compounds Cs2[Pd(N3)4] and Rb2[Pd(N3)4]·2/3H2O are synthesized by reaction of the respective binary alkali metal azides with K2PdCl4 in aqueous solutions. According to single‐crystal X‐ray diffraction investigations, the novel ternary azidopalladates(II) crystallize in the monoclinic space group P21/c (no. 14) with a = 705.7(2) pm, b = 717.3(2) pm, c = 1125.2(5) pm, β = 104.58(2)°, mP30 for Cs2[Pd(N3)4] and a = 1041.4(1) pm, b = 1292.9(2) pm, c = 1198.7(1) pm, β = 91.93(1)°, mP102 for Rb2[Pd(N3)4]·2/3H2O, respectively. Predominant structural features of both compounds are discrete [PdII(N3)4]2– anions with palladium in a planar coordination by nitrogen, but differing in point group symmetries., The vibrational spectra of the compounds are analyzed based on the idealized point group C4h of the spectroscopically relevant unit, [Pd(N3)4]2– taking into account the site symmetry splitting due to the symmetry reduction in the solid phase.

Pressure-Induced Internal Redox Reaction of Cs2[PdI4]·I2, Cs2[PdBr4]·I2, and Cs2[PdCl4]·I2

The pressure-induced redox reaction within the system Cs2[Pd2+I4].I2/Cs2[Pd4+I6] was investigated by means of powder X-ray diffraction. Analogous high-pressure X-ray diffraction experiments were performed on the isostructural compounds Cs2[PdX4].I2 (X = Cl, Br). Additionally, the phase transition of Cs2[PdBr4].I2 to Cs2[PdBr4I2] was characterized by means of Raman scattering experiments as well as theoretical calculations based on density functional theory. On the basis of experimentally determined crystal structure data, a pathway for the topology of the redox reactions was developed and outlined.

(BH2)6S4]2−, [(BH2)6Se4]2−: neue Chalcogenoborwasserstoff‐Anionen mit Adamantanstruktur

[(BH6)2]S4]2−, [(BH2)Se4]2−: New Chalcogenoboron Hydride Anions with Adamantane StructureThe reaction of THF·BH3/NaBH4 (2: 1) with H2S produces Na[H3B‐μ2‐S(B2H5)] (5) with hydrogen evolution. 5 reacts with an excess of H2S to give Na2[(BH2)6S4] (3a), which is also formed in the reaction of THF·BH3 with NaSH or anhydrous Na2S. These reactions proceed via 5 and the intermediates 7 or 8 by loss of BH–4 and cyclization. The analogous compound Na2[(BH2)6Se4] (4a) is obtained by the reaction of elemental selenium with NaBH4 (1:1) in triglyme. The primary product is Na2[H3B–Se–Se–BH3] (9). Treatment of 9 at 100 – 110°C yields 4a and polymers, 3a and 4a react with CsBr to form the crystalline compounds Cs2[(BH2)6Se4]·CsBr (3b) and Cs2–[(BH2)6Se4]·CsBr (4b), characterized by X‐ray structure determinations. The anions of 3b and 4b consist of an adamantane skeleton. The Br− ion is octahedrally coordinated by Cs+ ions. The Cs6Br octahedra share faces to form columns along the hexagonal c axis. The crystal structures of the isotypic compounds 3b and 4b are closely related to the structure of CsNiCl3.

Muon spin rotation (μSR) in a metal-cluster carbonyl compound

μSR spectra from a metal carbonyl compound are reproted for the first time. The metal cluster compound Cs2[Os10C(CO)24] shows a temperature dependent signal for implanted muons with the onset of motional narrowing at ca. 200 K. Also observed is a probable change in the width within the temperature range 40–140 K. A tentative assignment is provided for the muon sites.

A redetermination of the half-life of239Pu by specific activity measurements

The half-life of239Pu has been determined by specific activity measurements on solutions prepared from the stoichiometric compounds Cs2 PuCl6, using plutonium 99.03% enriched in239Pu. The value obtained is 24,088 years, to which a realistic uncertainty of ±51 years is ascribed. This result is discussed in relationship to all previously reported values.

Association of conditioned stimuli during serial conditioning by pigeons

CS2-CS1-US autoshaping was given to hungry pigeons and evidence of CS2-CS1 association was sought. Pigeons pecked that key of a two-key compound CS2 located where the upcoming CS1 key light was to occur. Such CS2-CS1 association was: (1) quickly acquired, (2) quite durable, and (3) stronger with simultaneous than with successive discrimination tasks.