Showing papers on "Halogen published in 2006"

Effect of Bromide and Iodide Ions on the Formation and Speciation of Disinfection Byproducts during Chlorination

Abstract: Two natural waters were fortified with various levels of bromide or iodide ions (0−30 μM) and chlorinated in the laboratory to study the impact of bromide and iodide ions on the formation and speciation of disinfection byproducts. Trihalomethanes (THMs), haloacetic acids (HAAs), total organic halogen (TOX), and its halogen-specific fractions total organic chlorine (TOCl), bromine (TOBr), and iodine (TOI), were measured in this work. The molar yields of THMs and HAAs increased as the initial bromide concentration increased. No significant change in TOX concentration was found for varying bromide concentrations. However, TOX concentrations decreased substantially with increasing initial iodide concentrations. At higher levels of bromide, there was a decreasing level of unknown TOX and unknown TOCl but an increasing level of unknown TOBr. The extent of iodine substitution was much lower than that of bromine substitution when comparing identical initial concentrations because a substantial amount of iodide wa...

Pyrazole carboxylic acid anilides, method for the production thereof and agents containing them for controlling pathogenic fungi

Abstract: The invention relates to pyrazole carboxylic acid anilides of formula (I), in which the variables have the following meanings: n is zero or 2; m is 2 or 3; X1 represents fluorine or chlorine; X2 represents halogen, Y represents CN, NO2, C1-C4 alkyl, C1-C4 alkyl halide, methoxy or methylthio; p is 0 or 1; R1 represents fluorine, chlorine, bromine, C1-C4 alkyl and C1-C4 alkyl halide; R2 represents hydrogen or halogen; R3 represents hydrogen, methyl or ethyl, and; W represents O or S; with the provision that if: a) W = O, R1 = methyl, and R3 represents hydrogen, R2 does not represent fluorine or; b) W = O, n = 0, m = 2, p = 0, and R2 and R3 represent hydrogen, R1 does not represent trifluoromethyl or difluoromethyl. The invention also relates to a method for producing these compounds, to agents containing them, and to a method for using them for controlling pathogenic fungi.

5-aryl isoxazolines for controlling invertebrate pests

Abstract: A compound of Formula 1, an N -oxide, or a salt thereof, wherein: A1, A2 and A3 are independently selected from the group consisting of CR3 and N; B1, B2 and B3 are independently selected from the group consisting of CR2 and N; R1 is C1-C6 alkyl, C2-C6 alkenyl, C2-C6, C3-C6alkyl, C4-C7 alkylcycloalkyl or C4-C7 cycloalkylalkyl, each optionally substituted with one or more substituents independently selected from R6; each R2 is independently H, halogen, C1-C6 alkyl, C1-C6 haloalkyl, C1-C6 alkoxy, C1-C6 haloalkoxy, alquilC1-C6 alkylthio, C1-C6 alkylthio, C1-C6 haloalkylsulfinyl, C1-C6 alkylsulfinyl, C1- C6 alkylsulfonyl, C1-C6alkylsulfonyl, C1-C6 alkylamino, C2-C6 alkylamino, C2-C4 alkoxycarbonyl, -CN or -NO2; each R3 is independently H, halogen, C1-C6 alkyl, C1-C6 alkyl, C2-C6 haloalkenyl, C3-C6 alkenyl, C2-C6 haloalkynyl C3-C6, C3-C6 cycloalkyl, C3-C6, C1 C6, C1-C6 haloalkoxy, alquilC1-C6 alkylthio, C1-C6 alkylthio, C1-C6 haloalkylsulfinyl, C1-C6 alkylsulfinyl, C1-C6 alkylsulfonyl, C1-C6alkylsulfonyl, -N (R4) R5, - C (W) N (R4) R3, -C (W) OR5, -CN or -NO2; Q is -S (O) 2N (R21) R22, -S (O) PR25 or -S (O) (> = NR28) R29.

Trimeric supramolecular liquid crystals induced by halogen bonds

Abstract: This paper described a series of trimeric halogen bonded supramolecular thermotropic liquid crystals. The halogen bonding interaction was studied by infrared and X-ray photoelectron spectroscopy. It was observed that the aromatic skeleton infrared vibration of halogen bonded acceptor molecules had moved to higher frequencies relative to their corresponding unbonded counterparts. The halogen-bonded acceptors showed higher N 1s binding energies of 0.89–1.12 eV than those of unbonded components. In contrast, the halogen-bonded donors displayed lower I 3d binding energies than their corresponding unbonded species. The changes in binding energies and in infrared frequencies demonstrated the presence of effective halogen bonding interaction. The thermal behaviors of the halogen-bonded complexes were examined using differential scanning calorimetry and optical polarizing microscopy. Most of the trimeric complexes exhibited thermotropic liquid crystals with smectic A phases. The effect of length in spacers and terminal groups in halogen bond molecules on mesophase transition temperatures was investigated, revealing that there was little correlation between the length in spacers and terminal groups and phase transition temperatures.

A chemical probe technique for the determination of reactive halogen species in aqueous solution: Part 1 – bromide solutions

Abstract: . Reactive halogen species (X*=X•, •X2-, X2 and HOX, where X=Br, Cl, or I) in seawater, sea-salt particles, and snowpacks play important roles in the chemistry of the marine boundary layer. Despite this, relatively little is known about the steady-state concentrations or kinetics of reactive halogens in these environmental samples. In part this is because there are few instruments or techniques that can be used to characterize aqueous reactive halogens. To better understand this chemistry, we have developed a chemical probe technique that can detect and quantify aqueous reactive bromine and chlorine species (Br*(aq) and Cl*(aq)). This technique is based on the reactions of short-lived X*(aq) species with allyl alcohol (CH2=CHCH2OH) to form stable 3-halo-1,2-propanediols that are analyzed by gas chromatography. Using this technique in conjunction with competition kinetics allows determination of the steady state concentrations of the aqueous reactive halogens and, in some cases, the rates of formation and lifetimes of X* in aqueous solutions. We report here the results of the method development for aqueous solutions containing only bromide (Br-).

Mercury binding on activated carbon

Abstract: Density functional theory has been employed for the modeling of activated carbon (AC) using a fused-benzene ring cluster approach. Oxygen functional groups have been investigated for their promotion of effective elemental mercury binding on AC surface sites. Lactone and carbonyl functional groups yield the highest mercury binding energies. Further, the addition of halogen atoms has been considered to the modeled surface, and has been found to increase the AC's mercury adsorption capacity. The mercury binding energies increase with the addition of the following halogen atoms, F {gt} Cl {gt} Br {gt} I, with the fluorine addition being the most promising halogen for increasing mercury adsorption.

M−X···X‘−C Halogen-Bonded Network Formation in MX2(4-halopyridine)2 Complexes (M = Pd, Pt; X = Cl, I; X‘ = Cl, Br, I)

Abstract: The syntheses and crystal structures of five compounds, trans-[MCl2(4-Xpy)2] (M = Pd, Pt; 4-Xpy = 4-halopyridine; X = Cl, Br) and trans-[PdI2(4-Ipy)2], are reported. All except trans-[PdCl2(4-Clpy)2] adopt crystal structures comprising 1D or 2D networks propagated via intermolecular M−X···X‘−C halogen bonds. Halogen bond geometries exhibit near linear angles (157−173°) at the organic halogen (C−X‘) and much smaller angles (85−112°) at the inorganic halogen (M−X), consistent with the behavior of these halogen environments as electrophile and nucleophile, respectively. Powder diffraction studies suggest that these compounds are polymorphic.

Spectroscopic signatures of halogens in clathrate hydrate cages. 1. Bromine.

Abstract: We report the first UV−vis spectroscopic study of bromine molecules confined in clathrate hydrate cages. Bromine in its natural hydrate occupies 51262 and 51263 lattice cavities. Bromine also can be encapsulated into the larger 51264 cages of a type II hydrate formed mainly from tetrahydrofuran or dichloromethane and water. The visible spectra of the enclathrated halogen molecule retain the spectral envelope of the gas-phase spectra while shifting to the blue. In contrast, spectra of bromine in liquid water or amorphous ice are broadened and significantly more blue-shifted. The absorption bands shift by about 360 cm-1 for bromine in large 51264 cages of type II clathrate, by about 900 cm-1 for bromine in a combination of 51262 and 51263 cages of pure bromine hydrate, and by more than 1700 cm-1 for bromine in liquid water or amorphous ice. The dramatic shift and broadening in water and ice is due to the strong interaction of the water lone-pair orbitals with the halogen σ* orbital. In the clathrate hydrate...

A chemical probe technique for the determination of reactive halogen species in aqueous solution: Part 2 – chloride solutions and mixed bromide/chloride solutions

Abstract: Although reactive halogen species (X*=X•, •X 2 - , X 2 and HOX, where X=Br, Cl, or I) are important environmental oxidants, relatively little is known about their kinetics in condensed phases such as seawater and sea-salt particles. Here we describe a new technique to determine reactive chlorine and bromine species in aqueous solutions by using allyl alcohol (CH 2 =CHCH 2 OH) as a chemical probe. This probe is combined with competition kinetics in order to determine steady state concentrations of X*(aq). In some cases the technique also can be used to determine the rates of formation and lifetimes of X* in aqueous solution. In a companion paper we reported the results of our method development for aqueous solutions containing only bromide (Br - ). In this paper, we discuss method development for solutions containing chloride (Cl - ) alone, and for solutions containing both bromide and chloride.

Surface manipulation and selective deposition processes using adsorbed halogen atoms

Abstract: The present invention provides a surface preparation process using adsorbed halogen. The halogen is applied in a gas phase with UV light. The adsorbed halogen is subsequently modified in another gas phase reaction. The halogen may be reacted with water to form a hydroxyl-bearing Si—O monolayer that forms a layer for subsequent metal deposition. In one aspect the halogen layer is reacted with an alkyl or alkoxy of the formula R-OH to form a passivation layer. By replacing hydrogen atom termination with alkoxy (e.g.methoxy termination, —OCH 3 ). The selective deposition process can be used for passivating and depositing thin metal films on material surfaces composed of any combination of the group consisting of semiconductors, conductors, insulators, and the like.

Pyrazolecarboxanilides, Process for Their Preparation and Compositions Comprising Them for Controlling Harmful Fungi

Abstract: The present invention relates to pyrazolecarboxanilides I in which the variables are as defined below: n is zero or 2; m is 2 or 3; X1 is fluorine or chlorine; X2 is halogen; Y is CN, NO2, C1-C4-alkyl, C1-C4-haloalkyl, methoxy or methylthio; p is zero or 1; R1 is fluorine, chlorine, bromine, C1-C4-alkyl or C1-C4-haloalkyl; R2 is hydrogen or halogen; R3 is hydrogen, methyl or ethyl; W is O or S; with the proviso that, if a) W═O, R1=methyl and R3 is hydrogen, R2 is not fluorine, or b) W═O, n=0, m=2, p=0, R2 and R3 are hydrogen, R1 is not trifluoromethyl or difluoromethyl, to processes for preparing these compounds, to compositions comprising them and to methods for using them for controlling harmful fungi.

Porphyrin-based electrode catalyst

Abstract: Disclosed is a macrocyclic organic compound-based reduction catalyst having high oxygen-reducing activity. Specifically disclosed is an oxygen reduction catalyst obtained by loading a conductive carrier with a porphyrin complex represented by the following formula (I). (I) [In the formula, each R independently represents a hydrogen atom, an alkyl group having 1-6 carbon atoms, a halogen atom, an amino group, a hydroxyl group, a nitro group, a phenyl group or a cyano group, or adjacent Rs may combine together to form a methylene chain having 2-6 carbon atoms or an aromatic ring; each R' represents a thienyl group; and M represents a metal atom selected from the group consisting of Cu, Zn, Fe, Co, Ni, Ru, Pb, Rh, Pd, Pt, Mn, Sn, Au, Mg, Cd, Al, In, Ge, Cr and Ti. In this connection, M may be bonded with a halogen atom, an oxygen atom, -OH, a nitrogen atom, NO or =CO.]

Method for producing fluorine compound and fluorine compound obtained thereby

Abstract: PROBLEM TO BE SOLVED: To provide a method for producing a fluorine compound in which high purity is required, e.g. used as cell electrolyte, a device material such as ionic liquid and a pharmaceutical intermediate, in which contamination by impurities is suppressed and high-purity fluorine compound can efficiently be obtained. SOLUTION: The method for producing the fluorine compound comprises producing an anionic compound having an S-F bond and/or a P-F bond by carrying out halogen exchange fluorination in the presence of a basic catalyst. As a result, the high-purity fluorine compound scarcely containing a residual halogen atom other than fluorine is obtained. COPYRIGHT: (C)2007,JPO&INPIT

One-Pot Synthesis and Structure of Organochalcogen Halides with Mixed Valence States

Abstract: Treatment of the diorganodichalcogenides PhEEPh (E = Se, Te) with one equivalent of elemental halogen (bromine or iodine) in methanol followed by addition of a sulfur donor and one more equivalent of the corresponding organochalcogen trihalide PhTeX3 affords the mixed-oxidation-state organochalcogen halides [PhEII(L)PhE′IVX4] (E = Se, Te; E′ = Te; X = Br, I; L = thiourea, tetramethylthiourea) in a one-pot procedure. The X-ray structural analyses of these compounds suggest a strong dependence of the formation of supramolecular assemblies on the nature of the halogen bonded to the tellurium atom. The halogen can induce intramolecular and intermolecular secondary interactions among the heavy atoms simultaneously and, in addition to Te···X and X···X secondary bonds, intramolecular interactions of the type Te···η6-π-aryl can be formed. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006)

Organic semiconductor material, organic semiconductor thin film and organic semiconductor device

Abstract: An organic semiconductor material is provided. The organic semiconductor material includes a polyacene derivative expressed by the following general formula (1): where each of R1 to R10 may be independently the same substituents or different substituents but all of R1, R4, R5, R6, R9 and R10 may never be hydrogen atoms at the same time, and where each of R1 to R10 is at least one kind of substituent selected from the group consisting of an aliphatic hydrocarbon group having a substituent and of which number of carbon atoms ranges of from 1 to 20, an aromatic hydrocarbon group having a substituent, a complex aromatic group having a substituent, a carboxyl group, a hydride, an ester group, a cyano group, a hydroxyl group, a halogen atom and a hydrogen atom. The organic semiconductor material can be dissolved into an organic solvent at low temperature (for example, room temperature) and is suitable for use with a coating process.

Infrared Spectra of the CH3-MX, CH2MHX, and CH⋮MH2X-Complexes Formed by Reaction of Methyl Halides with Laser-ablated Group 5 Metal Atoms

Abstract: Reactions of group 5 metal atoms and methyl halides give carbon−metal single, double, and triple bonded complexes that are identified from matrix IR spectra and vibrational frequencies computed by DFT. Two different pairs of complexes are prepared in reactions of methyl fluoride with laser-ablated vanadium and tantalum atoms. The two vanadium complexes (CH3−VF and CH2VHF) are persistently photoreversible and show a kinetic isotope effect on the yield of CD2VDF. Identification of CH2TaHF and CH⋮TaH2F-, along with the similar anionic Nb complex, suggests that the anionic methylidyne complex is a general property of the heavy group 5 metals. Reactions of Nb and Ta with CH3Cl and CH3Br have also been carried out to understand the ligand effects on the calculated structures and the vibrational characteristics. The methylidene complexes become more distorted with increasing halogen size, while the calculated CM bond lengths and stretching frequencies decrease and increase, respectively. The anionic methylidyne ...

Fungicidal mixtures based on 2,5-disubstituted pyrazol carboxylic acid biphenylamides

Abstract: The invention relates to fungicidal mixtures containing 1) at least one 2,5-disubstituted pyrazol carboxylic acid biphenylamide of formula (I), wherein X represents oxygen or sulfur; R1 and R2 represent cyano, nitro, halogen, C1-C6 alkyl, C1-C6 alkyl halide, methoxy, difluoromethoxy, or trifluoromethoxy; R3 represents halogen, C1-C4 alkyl, or C1-C4 alkyl halide; R4 represents hydrogen or halogen; and 2) at least one active substance II selected among groups A) to F), group A) comprising azoles, group B) comprising strobilurins, group C) comprising carboxylic acid amides, group D) comprising heterocyclic compounds, group E) comprising carbamates, group F) comprising other fungicides, at a synergistically effective amount as active components. Also disclosed are methods for controlling harmful fungi with the aid of mixtures of at least one compound I and at least one active substance II, the use of said compound/s I along with active substances II for producing such mixtures, and agents and seeds containing said mixtures.

Precursor compound of radioactive halogen labeled organic compound

Abstract: [PROBLEMS] To provide a novel amino acid organic compound that can be used as a labeled precursor compound of [18F]FACBC and other radioactive halogen labeled amino acid compounds, and that ensures freedom from methanol residue in the produced radioactive halogen labeled amino acid compound. [MEANS FOR SOLVING PROBLEMS] Compounds of the formula: (1) wherein n is 0 or an integer of 1 to 4; R1 is an ethyl substituent, 1-propyl substituent or isopropyl substituent; X is a halogen substituent or group of the formula -OR2 in which R2 is a linear or branched-chain C1-C10 haloalkylsulfonate substituent, C3-C12 trialkylstannyl substituent, fluorosulfonate substituent or aromatic sulfonate substituent; and R3 is a protective group.

Pleuromutilin derivatives containing a hydroxyamino- or acyloxyaminocycloalkyl group

Abstract: The present invention relates to Compounds of general formula (I), wherein R is hydrogen and R1 is hydroxy or acyloxy, or R is acyl and R1 is hydroxy or acyloxy, X is sulphur, oxygen or NR10, wherein R10 is hydrogen or (C1-4)alkyl; Y is sulphur or oxygen; R2 is hydrogen or one or more substituents, eg including substituents such as conventional in organic, eg (pleuro)mutilin, chemistry; R4 is hydrogen or (C1-4)alkyl; R5 is hydrogen or (C1-4)alkyl; R3 and R3' are hydrogen, deuterium, or halogen; R6, R7 and R8 are hydrogen, halogen or deuterium; m is a number selected from 0 to 4, n is a number selected from 0 to 10, and p is a number selected from 0 to 10; with the proviso that n plus p are at least 1 These Compounds are useful as pharmaceuticals, particularly as antimicrobials

Novel organic compound and method for producing radioactive halogen-labeled organic compound using the same

Abstract: It is intended to provide a precursor compound to be labeled for selectively producing syn-1-amino-3-cyclobutanecarboxylic acid substituted with a radioactive halogen and a method for producing syn-1-amino-3-cyclobutanecarboxylic acid substituted with a radioactive halogen using the compound. The precursor to be labeled having a phthalimide group as a protecting group for an amino group is used. By labeling the precursor to be labeled with a radioactive halogen and performing deprotection, 1-amino-3-cyclobutanecarboxylic acid substituted with a syn-form radioactive halogen can be selectively produced.

A theoretical study of the interactions of iodo-perfluorocarbon and iodo-hydrocarbon with haloid anions

Abstract: Ab initio calculations have been performed on a series of complexes formed between iodo-perfluorocarbons(PFCs) and iodo-hydrocarbons(HCs) and haloid anions to gain a deeper insight into the nature of halogen bonds. It appears that halogen bonds in these complexes are much stronger than neutral halogen bonds. Calculations also show that the strength of halogen bonds in iodo-PFC⋯ haloid anion dimers are greater than those in iodo-HC⋯ haloid anion dimers. A comparison of the two complex series reveals that the hybridization state of the carbon atom bonded to iodine has a less pronounced effect on the interatomic distances I⋯X in the iodo-PFC series in relation to the iodo-HC series. PCM calculations used to investigate the solvent effect on halogen bonds unveil that, in the gas phase, fluorine anion prefers to form halogen-bonded complexes with respect to chloride, bromide, and iodine anions; however, the preference is not obvious, and even an opposite order is observed in solutions. It is worth mentioning that the iodo-PFC⋯ fluorine anion complexes present a special structure, i.e. the interatomic I⋯F distances in these complexes are relatively short and the corresponding C–I bonds tend to be further broken. These features, in combination with the geometrical data, indicate that ate-complexes are formed between iodo-PFC and fluorine anions.

Induced super-halogen behavior of metal moieties in halogen-doped clusters: LinI(-) and AlnI(-), n = 13, 1, 2, 3.

Abstract: A comparative density functional theory (DFT) study of a series of neutral and negative-ionic lithium and aluminum clusters doped with iodine atom is presented. The I atom is found to preserve the ...

Use of benzotriazole derivatives for photostabilisation

Abstract: Use of benzotriazole derivatives of formula (1), wherein R1 is C1-C30alkyl; C1C5alkoxy; C1-C5alkoxycarbonyl; C5-C7cycloalkyl; C6-C10aryl; aralkyl; -SO3M; a radical of formula (1a) R3 is hydrogen; C1C5alkyl; C1C5alkoxy; halogen, preferably Cl; or hydroxy; R4 and R5 are each independently of the other hydrogen; or d-C5alkyl; m is 1 or 2; n is O or 1 ; if m = 1 , R2 is hydrogen; unsubstituted or phenyl-substituted d-C1-C12alkyl; or C6-C10aryl; if m = 2, R2 is the direct bond; or -(CH2)P-; and p is 1 to 3; for enhancing the photostability of cosmetic or dermatologic compositons comprising at least one further organic UV absorber.

Dissociative electron attachment in selected haloalkanes

Abstract: Three mono-substituted and six poly-substituted haloalkanes derivatives were investigated by means of negative ion mass spectrometry (NIMS). Available electron transmission spectroscopy (ETS) data were used for the treatment of NIMS results. Comparison of the ETS spectra of mono-substituted bromo- and chloroalkanes show that these families of compounds exhibit similar regularities in the process of NI formation. Capture of the p-partial wave dominates in the lowest anion state formation. In the series of mono-substituted bromo- and chloroalkanes the energy difference (Shift) between the vertical attachment energy (VAE) in ETS spectra and the maximum of the NI formation in dissociative electron attachment (DEA) spectra correlates approximately linearly with the VAE value for the given molecule. The slopes of these dependencies are different for the mono-substituted chloro and bromo derivatives. It is conjectured that, in the derivatives di-substituted in the 1,2-positions, there is a shallow minimum in the repulsive anion potential curve, which makes possible temporary trapping of the anion. This delay is long enough for the rearrangement process and formation of the Hal2- ions. This effect is not detected in 1,1-halogenated derivatives.

Application of a xenon arc lamp as a light source for evaporative light scattering detection.

Abstract: The standard tungsten-halogen light source used in a commercial evaporative light scattering detector (ELSD) was replaced with a 180 W xenon arc lamp. The xenon arc lamp possesses a broader spectrum in the UV region than the halogen source. The influence of the UV transmittance of five selected solvents was studied with a size-exclusion chromatography column. This solvent parameter was not observed to influence the ELSD response between the two light source settings. With the solvents studied, better sensitivity was obtained with the xenon arc lamp than the halogen lamp. This high-energy source was applied to ceramide III analysis with an octadecyl-grafted silica column and methanol:tetrahydrofuran 97:3 as the mobile phase, and the sensitivity of the quantification of ceramide III increased 16-fold for injected amounts of 14∼140 ng. The molecular species in a sample of naturally occurring ceramides was analyzed using two C18 columns at 40 °C and gradient elution from 100% acetonitrile to 100% isopropanol in 30 min. The increased ELSD sensitivity achieved when using the xenon arc lamp allowed both the minor and major ceramide species to be observed, in contrast to the results achieved when the halogen lamp was used, where the increased photomultiplier voltage needed to observed the signals from the minor species caused the signals from the major ceramide species to occur above the detector response window.