Archives for Chemistry Experiments of 27148-03-4

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Ab initio HF, density functional and experimental studies on the IR spectra and structure of 1,2-benzisothiazol-3-(2H)-thione-1,1-dioxide (thiosacchanin) and its nitranion

The spectral and structural changes taking place in the course of the conversion of 1,2-benzisothiazol-3-(2H)-thione-1,1-dioxide (thiosaccharin) into a nitranion have been studied on the basis of both IR spectra and ab initio HF 6-31G(d) and BLYP 6-31G(d,p) force field calculations. The conversion causes nuSO(2)as and nuSO(2)s frequency decreases of 47 and 13 cm-1, respectively, and other spectral changes. The nuC double bond S coordinate is strongly delocalized. The ab initio geometries of the isolated molecule and nitranion agree well with the single-crystal X-ray ones, determined for thiosaccharin and its sodium (potassium) monohydrate salts, respectively. The nitranionic charge is delocalized almost uniformly within the thiocarbonyl (0.29 e-), sulfonyl (0.24 e-), and phenylene (0.24 e-) groups, and the nitranionic center (0.23 e-).

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THE N-H STRETCHING REGION OF SOME IMIDES AND THIOIMIDES

The multiplet structure of nuN-H and nuN-D bands of solid phthalimide, monothiophthalimide, dithiophthalimide, isatin, saccharin and of their deuterated analogues has been explained as being a result of Fermi resonance of the fundamentals of nuN-H ans nuN-D with combinations and/or overtones.The submaxima of 3080 and 2970 cm-1 of saccharin as well as pronounced doublet at 2465 and 2345 cm-1 of d-phthalimide move to lower frequency in the low temperature ir spectra, while the “windows” remain fixed at 3045 and 2380 cm-1, respectively.These examples could be a striking demonstration of Evans type Fermi resonance.

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In heterogeneous catalysis, the catalyst is in a different phase from the reactants. Safety of Benzo[d]isothiazole-3(2H)-thione 1,1-dioxide, At least one of the reactants interacts with the solid surface in a physical process called adsorption in such a way. 27148-03-4, name is Benzo[d]isothiazole-3(2H)-thione 1,1-dioxide. In an article£¬Which mentioned a new discovery about 27148-03-4

Structural and spectroscopic characterization of bis(thiosaccharinato)bis(benzimidazole)cadmium(II)

The crystal structure of [Cd(tsac)2(bzim)2]¡¤CH3OH (tsac, anion of thiosaccharine; bzim, benzimidazole) has been determined by single crystal X-ray diffractometry. It crystallizes in the triclinic space group P over(1, -) with Z = 2. The Cd(II) cation is in a distorted tetrahedral environment coordinated to two thiosaccharinate anions [Cd-S bond lengths of 2.5117(6) and 2.5598(6) A?] and two benzimidazole molecules [Cd-N lengths of 2.235(2) and 2.256(2) A?]. The FTIR spectrum of the complex is also recorded and briefly discussed. Some comparisons with related complexes are made.

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Thiosaccharine disulfide: Synthesis, crystal structure, spectroscopic characterization and theoretical study

The title compound, (thiosaccharine disulfide), bis[1,1?dioxide-2,3- dihidro-1,2-benzoisothiazol]disulfide, (tsac)2 has been synthesized and fully characterized by UV-Visible, IR, Raman, 1H and 13C NMR spectroscopy elemental analysis and structural X-ray crystallography. A DFT theoretical study has been performed and good agreement between experimental and theoretical values of structural parameters and vibration frequencies have been achieved.

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Application of 27148-03-4, Catalysts function by providing an alternate reaction mechanism that has a lower activation energy than would be found in the absence of the catalyst. In some cases, the catalyzed mechanism may include additional steps.In a article, 27148-03-4, molcular formula is C7H5NO2S2, introducing its new discovery.

3-phenylpropionic acid derivatives

The invention relates to new compounds, 3-phenylpropionic acid derivatives of formula (I) wherein W represents COOH group or its bioisosters, or -COO-C1-C4-alkyl group; Y represents NH, N-C1-C10-alkyl, O, or S; X represents O, S, NH, N-C1-C10-alkyl, N-aryl, NSO2-C1-C10-alkyl, N-SO2-aryl, or N-SO2-heteroaryl; R1 to R8 each independently represent hydrogen atom or a substituent defined in the description; A is as defined in the description; n represents an integer from 0 to 4, inclusive; and pharmaceutically acceptable salts thereof. The compounds are the ligands of PPAR-gamma receptor and are useful as medicament

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Mono and polynuclear silver(I) complexes with thiosaccharine and triphenylphosphine or 2,2?-bipyridine. Synthesis, spectroscopic and structural characterization

Reaction of Ag6(tsac)6 (tsac- = thiosaccharinate anion) with PPh3 and 2,2?-bipyridine (bipy) ligands give rise to three new silver-thiosaccharinate complexes, [Ag(tsac)(PPh3)3], [Ag4(tsac)4(PPh3)3], and [Ag2(tsac)2(bipy)2]. Their crystal structures established by single-crystal X-ray diffraction and IR spectroscopic characterizations are reported here. In each complex a singular coordination mode for the thiosaccharinate ligands is observed. The most important features of the different coordination modes of the thionates are discussed.

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Accelerators for increasing the rate of formation of free radicals and reactive oxygen species

The formation of free radicals is enhanced with photodynamic agents, sonodynamic agents, and systems and therapies utilizing ultrasound by subjecting the agent to light waves or sound waves in the presence of a metal, a reductant, or a chelate, or mixtures thereof.

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Synthesis and structural analysis of new palladium(II) thiosaccharinates with triphenylphosphane or diphosphanes

A series of palladium(II) thiosaccharinates with triphenylphosphane (PPh3), bis(diphenylphosphanyl)methane (dppm), and bis(diphenylphosphanyl)ethane (dppe) have been prepared and characterized. From mixtures of thiosaccharin, Htsac, and palladium(II) acetylacetonate, Pd(acac)2, the palladium(II) thiosaccharinate, Pd(tsac)2 (tsac: thiosaccharinate anion) (1) was prepared. The reaction of 1 with PPh 3, dppm, and dppe leads to the mononuclear species Pd(tsac) 2(PPh3)2MeCN (2), [Pd(tsac)2(dppm)] (3), Pd(tsac)2(dppm)2 (4), and [Pd(tsac) 2(dppe)].M.eCN (5). Compounds 2, 4, and 5 have been, prepared also by the reaction, of Pd(acac)2 with the corresponding phosphane and Htsac. All the new complexes have been characterized by chemical analysis, UV/Vis, IR, and Raman spectroscopy. Some of them, have been, also characterized by NMR spectroscopy. The crystalline structures of complexes 3, and 5 have been studied by X-ray diffraction techniques. Complex 3 crystallizes in the monoclinic space group P21/n with a = 16.3537(2), b = 13.3981(3), c = 35.2277(7) A, ss = 91.284(1), and Z = 8 molecules per unit cell, and complex 5 in Pl1/n with a = 10.6445(8), b = 26.412(3), c = 15.781(2) A, beta = 107.996(7), and Z = 4. In compounds 3 and 5, the palladium ions are in a distorted square planar environment. They are closely related, having two sulfur atoms of two thiosaccharinate anions, and two phosphorus atoms of one molecule of dppm or dppe, respectively, bonded to the PdII atom. The molecular structure of complex 3 is the first reported for a mononuclear PdII dppm-thionate system.

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A new supramolecular assembly obtained by reaction between thiosaccharin and hexamethylenediamine

The crystal structure of hexamethylenediammonium bis(thiosaccharinate) dihydrate, [H3N-(CH2)6-NH3](tsac) 2 ¡¤ 2 H2O (tsac = C7H4NO 2S2, the anion of thiosaccharin), was determined by single-crystal X-ray diffraction. It crystallizes in the monoclinic space group P21/a with Z = 4. The thiosaccharinate moiety is planar and shows small but significant modifications in the bonding of the thioamide functional group as compared with the protonated neutral molecule. The ionic crystal is further stabilized by an extensive H-bonding network, which links the anions and cations into an infinite three-dimensional supramolecular assembly. The FTIR spectrum of the compound is briefly discussed in comparison with those of the neutral constituent molecules.

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A comparative study of the coordination of saccharinate, thiosaccharinate and benzisothiozolinate ligands to cyclometalated [Pd(Me2NCH2C6H4-kappa2N,C)(mu-Cl)]2: Molecular structures of [Pd(Me2NCH2C6H4-kappa2N,C)(mu-X)]2 (X?=?sac, bit and tsac) and [Pd(Me2NCH2C6H4-kappa2N,C)Cl(ampyH-kappa1N)] (ampyH?=?2-amino-3-methylpyridine)

Reactions of [Pd(Me2NCH2C6H4-kappa2N,C)(mu-Cl)]2 with two equivalents of sodium saccharinate (Nasac), thiosaccharin (Htsac) or sodium benzisothiozolinate (Nabit) results in the stepwise substitution of the bridging halides to form sequentially [Pd2(Me2NCH2C6H4-kappa2N,C)2(mu-Cl)(mu-X)] (X = sac, tsac) and [Pd(Me2NCH2C6H4-kappa2N,C)(mu-X)]2 (X = sac, tsac, bit). The molecular structures of all three disubstituted complexes are reported. In each the two metalated ligands bind in a chelate manner adopting a relative anti conformation, while the new ligands bridge the two palladium atoms adopting a relative cis conformation. The local conformation about each palladium differs with small ligand changes. Thus in the sac and bit complexes all nitrogens lie trans to one another, in the tsac complex they are cis. Conformational changes also lead to large differences in the non-bonded Pd?Pd distance which range over 0.5 A. Treatment of [Pd(Me2NCH2C6H4-kappa2N,C)(mu-Cl)]2 with two equivalents of 2-amino-3-methylpyridine (ampyH) in the presence of NEt3 affords mononuclear [PdCl(Me2NCH2C6H4-kappa2N,C)(ampyH-kappa1N)] as a result of ?bridge-splitting?, the ampyH ligand binding through the pyridyl-nitrogen and lying approximately perpendicular to the PdCClN2 plane as shown by a crystallographic study.

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