NOPR Collection:

Volumetric and acoustic studies of binary liquid mixtures of alkoxypropanols with ethyl acetoacetate in the temperature range (288.15 - 308.15) K

2013-11-07T10:56:41Z

Title: Volumetric and acoustic studies of binary liquid mixtures of alkoxypropanols with ethyl acetoacetate in the temperature range (288.15 - 308.15) K Authors: Pal, Amalendu; Kumar, Harsh; Maan, Ritu; Sharma, Harish Kumar Abstract: Densities and speeds of sound for the binary liquid mixtures of propylene glycol monomethyl ether, propylene glycol monoethyl ether, propylene glycol monopropyl ether, and propylene glycol monobutyl ether with ethyl acetoacetate, have been measured over the entire composition range at temperatures T = (288.15, 293.15, 298.15, 303.15, and 308.15) K and atmospheric pressure. The density values have been used to calculate excess molar volumes ( ), while speeds of sound data have been used to calculate deviation in isentropic compressibility (_s). The changes in these properties with the composition and temperature have been discussed in terms of molecular interactions existing in the solution phase. Page(s): 1391-1399

Thermodynamic and kinetic investigations on the reaction of methanethiol with oxygen atom

2013-11-01T00:00:00Z

Title: Thermodynamic and kinetic investigations on the reaction of methanethiol with oxygen atom Authors: Wei-Jinag, Si; Shu-Ping, Zhuo; Zi-Yan, Zhou Abstract: The mechanism of the reaction of CH₃SH+O has been studied by employing density functional theory at the B3LYP/6-311++G** level. Two reaction channels, viz., the O-attack of the H atom of -SH group (R1), and, the O-attack of the C atom of –CH₃group (R2) have been found. Optimized geometries, frequencies and energies of the stationary points are calculated at the B3LYP/6-311++G** level of theory. The thermodynamic data and the equilibrium constants of the two channels for CH₃SH+O reaction are calculated using the statistic theory at 200-2000 K. On the basis of Eyring transition state theory with Wigner correction, the activation parameters, the rate constants and frequency factors of the two reaction channels are obtained in the range of 200 to 2000 K. The results show that both channels of the reaction CH₃SH+O are spontaneous and exothermic and that the entropy decreases in the range 200-2000 K. Both channels of this reaction are thermodynamically dominant at low temperatures and kinetically favored at higher temperatures. Although the two channels are competitive over the entire temperature range, channel I (R1) has both thermodynamic and kinetic advantage over channel II (R2), and is the major reaction pathway of CH₃SH+O at 200-2000 K. Page(s): 1411-1415

Syntheses, structures and properties of cadmium(II) halide complexes containing tridentate Schiff bases

2013-11-07T10:54:58Z

Title: Syntheses, structures and properties of cadmium(II) halide complexes containing tridentate Schiff bases Authors: Kundu, Subhasish; Roy, Subhasis; Bhar, Kishalay; Sutradhar, Dipu; Mitra, Partha; Ghosh, Barindra Kumar Abstract: Three neutral mononuclear complexes of the type [Cd(L1)I₂] (1) [L1 = (N,N-diethyl,N'-(pyridin-2-yl)formylidene)ethane-1,2-diamine] and [Cd(L2)X₂] [L2 = (N,N-diethyl,N'-(pyridin-2-yl)benzylidene)ethane-1,2-diamine; X = Br^- (2), I^- (3)] are isolated using one-pot reactions of cadmium(II) halides and tridentate Schiff bases (L1 and L2) in a 1:1 molar ratio in MeOH solutions at room temperature. The compounds are characterized by elemental analyses and spectroscopic and other physicochemical data. Single-crystal X-ray diffraction analyses of (1)-(3) show that cadmium(II) center in each complex adopts a distorted square pyramidal geometry bound by three N atoms of L1/L2 and two terminal halides.Intermolecular π…π interactions in (1), cooperative C-H…Br hydrogen bonds and C-H…π interactions in (2) and C-H…π interactions in (3) lead to different crystalline architectures. Thermogravimetric analyses show that the compounds have reasonable thermal stabilities. The complexes display ligand-centered π–π^* fluorescence in DMF solutions at room temperature. Page(s): 1404-1410

Palladium(II) complex of phosphinic amide, [Pd(Ph₂P(O)CH₂NPh)₂], and its catalytic investigation towards Suzuki-Miyaura cross-coupling reactions

2013-11-01T00:00:00Z

Title: Palladium(II) complex of phosphinic amide, [Pd(Ph₂P(O)CH₂NPh)₂], and its catalytic investigation towards Suzuki-Miyaura cross-coupling reactions Authors: Ibrahim, Sk Md; Ganesamoorthy, Chelladurai; Balakrishna, Maravanji S Abstract: The reaction between aniline and chlorodiphenylphosphine in 2:1 molar ratio afforded the aminophosphine C₆H₅NHPPh₂ (1) which on subsequent treatment with paraformaldehyde produced the methylene inserted product, Ph₂P(O)CH₂NHPh (2). Treatment of (2) with Pd(OAc)₂ in 2:1 molar ratio produced the complex [Pd(Ph₂P(O)CH₂NPh)₂] (3), which has been characterized by various spectroscopic and microanalysis data. The catalytic activity of complex (3) has been investigated in Suzuki-Miyaura cross-coupling reactions. The reactions of various aryl halides with phenylboronic acid using (3) as a catalyst gave moderate (35–55%) to high yields (100%) of coupled products. Page(s): 1400-1403

NOPR Collection:

Volumetric and acoustic studies of binary liquid mixtures of alkoxypropanols with ethyl acetoacetate in the temperature range (288.15 - 308.15) K

Thermodynamic and kinetic investigations on the reaction of methanethiol with oxygen atom

Syntheses, structures and properties of cadmium(II) halide complexes containing tridentate Schiff bases

Palladium(II) complex of phosphinic amide, [Pd(Ph2P(O)CH2NPh)2], and its catalytic investigation towards Suzuki-Miyaura cross-coupling reactions

Palladium(II) complex of phosphinic amide, [Pd(Ph₂P(O)CH₂NPh)₂], and its catalytic investigation towards Suzuki-Miyaura cross-coupling reactions