Expectation values of single-particle operators in the random phase approximation ground state

We developed a method for computing matrix elements of single-particle operators in the correlated random phase approximation ground state. Working with the explicit random phase approximation ground state wavefunction, we derived practically useful and simple expression for a molecular property in terms of random phase approximation amplitudes. The theory is illustrated by the calculation of molecular dipole moments for a set of representative molecules.Comment: Accepted to J.Chem.Phy

(2E)-1-(5-Chloro­thio­phen-2-yl)-3-(2,4,5-trimeth­oxy­phen­yl)prop-2-en-1-one

In the title mol­ecule, C16H15ClO4S, the chloro­thio­phene and trimeth­oxy­phenyl rings make a dihedral angle of 31.12 (5)°. The C=C double bond exhibits an E conformation. In the crystal, C—H⋯O inter­actions generate bifurcated bonds, linking the mol­ecules into chains along the b axis

Structure of 9α,19-dihydroxy-4-androstene-3,17-dione

C19H26O4, M1 = 318.41, orthorhombic, P212121, a = 10.591 (1), b = 11.133 (1), c = 13.657 (2) Å, V – 1610.29 Å3, Z = 4, Dm (flotation in KI) = 1.301, Dx = 1.313 g cm-3, Mo Kα, Å = 0.7107 Å, μ = 0.85 cm-1, F(000) = 688, T = 293 K, R – 0.057 for 1253 significant reflections. The Å ring is disordered with atoms C(2) and O(19) occupying two possible sites. The molecules are held together by a hydrogen bond [O(9)…O(17) = 2.89 Å]

Fluorescence reactions with boric acid and o-hydroxy-carbonyl compounds, and their application in analytical chemistry. Part II. Detection of aromatic compounds containing C, H and O only

1. Addition of boric acid to aromatic compounds (C, H, and O only) of various types containing the, dissolved in concentrated sulphuric acid generally produces a marked intensification or a change in colour of the fluorescence exhibited by them in daylight or under the lamp In several cases the solution of the compound in sulphuric acid is itself non-fluorescent and fluorescence appears on adding boric acid. 2. In a few cases even when this group is present no fluorescence effects are obtained with boric acid. 3. 3 : 7-Dihydroxy-flavone and its 7-methyl ether are exceptions in that they give positive reactions with boric acid even though the above group is absent. 4. The fluorescence effects obtained with boric acid could be utilised for the detection of the in various types of aromatic compounds containing carbon, hydrogen and oxygen only. A positive reaction indicates the presence of this group but the converse is not true. 5. This reaction is more general than all the others described in literature and is also easily carried out

Synthesis of 5 : 6-dihydroxyflavonols - Part I

Methyl ethers of 5 : 6-dihydroxy-chalkones and flavanones have been prepared. 2 : 5-Dihydroxy-6-methoxy acetophenone has been condensed with vanillin and 5 : 6-dimethoxy-2-hydroxy-acetophenone with veratric aldehyde and anisaldehyde; the resulting chalkones have been converted into the flavanones. In the above reactions mixtures of chalkones and flavanones result

Hypoxia modulates cholinergic but not opioid activation of G proteins in rat hippocampus

Intermittent hypoxia, such as that associated with obstructive sleep apnea, can cause neuronal death and neurobehavioral dysfunction. The cellular and molecular mechanisms through which hypoxia alter hippocampal function are incompletely understood. This study used in vitro [ 35 S]guanylyl-5′- O -(Γ-thio)-triphosphate ([ 35 S]GTPΓS) autoradiography to test the hypothesis that carbachol and DAMGO activate hippocampal G proteins. In addition, this study tested the hypothesis that in vivo exposure to different oxygen (O 2 ) concentrations causes a differential activation of G proteins in the CA1, CA3, and dentate gyrus (DG) regions of the hippocampus. G protein activation was quantified as nCi/g tissue in CA1, CA3, and DG from rats housed for 14 days under one of three different oxygen conditions: normoxic (21% O 2 ) room air, or hypoxia (10% O 2 ) that was intermittent or sustained. Across all regions of the hippocampus, activation of G proteins by the cholinergic agonist carbachol and the mu opioid agonist [D-Ala 2 , N-Met-Phe 4 , Gly 5 ] enkephalin (DAMGO) was ordered by the degree of hypoxia such that sustained hypoxia > intermittent hypoxia > room air. Carbachol increased G protein activation during sustained hypoxia (38%), intermittent hypoxia (29%), and room air (27%). DAMGO also activated G proteins during sustained hypoxia (52%), intermittent hypoxia (48%), and room air (43%). Region-specific comparisons of G protein activation revealed that the DG showed significantly less activation by carbachol following intermittent hypoxia and sustained hypoxia than the CA1. Considered together, the results suggest the potential for hypoxia to alter hippocampal function by blunting the cholinergic activation of G proteins within the DG. © 2007 Wiley-Liss, Inc.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/57386/1/20312_ftp.pd

(2E)-1-(5-Chloro­thio­phen-2-yl)-3-(2,3-dimeth­oxy­phen­yl)prop-2-en-1-one

In the title compound, C15H13ClO3S, the chloro­thio­phene and dimeth­oxy­phenyl groups are linked by a prop-2-en-1-one group. The C=C double bond exhibits an E conformation. The mol­ecule is non-planar, with a dihedral angle of 31.12 (5)° between the chloro­thio­phene and dimeth­oxy­phenyl rings. The meth­oxy group at position 3 is coplanar with the benzene ring to which it is attached, with a C—O—C—C torsion angle of −3.8 (3)°. The meth­oxy group attached at position 2 of the benzene ring is in a (+)synclinal conformation, as indicated by the C—O—C—C torsion angle of −73.6 (2)°. In the crystal, two different C—H⋯O inter­molecular inter­actions generate chains of mol­ecules extending along the b axis

Constitution of oroxylin-A and synthesis of its diethyl-ether

The experiments described in this paper show that a pure sample of oroxylin-A melts at 219–20° (acetate, 139–40°), that the substance melting at 231–32° is a mixture of it with chrysin and that this mixture could be separated by fractionation of the acetates. The constitution of oroxylin-A as the 6-methyl ether of baicalein is confirmed by ethylating it to the diethyl ether and showing that the product is identical with a synthetic sample of 6-methoxy-5 : 7-diethoxy flavone. The details of the synthesis are given

Second-generation nitazoxanide derivatives: thiazolides are effective inhibitors of the influenza A virus

Aim: The only small molecule drugs currently available for treatment of influenza A virus (IAV) are M2 ion channel blockers and sialidase inhibitors. The prototype thiazolide, nitazoxanide, has successfully completed Phase III clinical trials against acute uncomplicated influenza. Results: We report the activity of seventeen thiazolide analogs against A/PuertoRico/8/1934(H1N1), a laboratory-adapted strain of the H1N1 subtype of IAV, in a cell culture-based assay. A total of eight analogs showed IC50s in the range of 0.14–5.0 μM. Additionally a quantitative structure–property relationship study showed high correlation between experimental and predicted activity based on a molecular descriptor set. Conclusion: A range of thiazolides show useful activity against an H1N1 strain of IAV. Further evaluation of these molecules as potential new small molecule therapies is justified

Heterogeneous Extractive Batch Distillation of Chloroform - Methanol – Water : Feasibility and Experiments

A novel heterogeneous extractive distillation process is considered for separating the azeotropic mixture chloroform – methanol in a batch rectifying column, including for the first time an experimental validation of the process. Heterogeneous heavy entrainer water is selected inducing an unstable ternary heteroazeotrope and a saddle binary heteroazeotrope with chloroform (ternary diagram class 2.1-2b). Unlike to well-known heterogeneous azeotropic distillation process and thanks to continuous water feeding at the column top, the saddle binary heteroazeotrope chloroform – water is obtained at the column top, condensed and further split into the liquid – liquid decanter where the chloroform-rich phase is drawn as distillate. First, feasibility analysis is carried out by using a simplified differential model in the extractive section for determining the proper range of the entrainer flowrate and the reflux ratio. The operating conditions and reflux policy are validated by rigorous simulation with ProSim Batch Column® where technical features of a bench scale distillation column have been described. Six reproducible experiments are run in the bench scale column matching the simulated operating conditions with two sequentially increasing reflux ratio values. Simulation and experiments agree well. With an average molar purity higher than 99%, more than 85% of recovery yield was obtained for chloroform and methanol