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A kinetic method for determination of chlorine in air was described in the present work. The method based on fading of methyl orange (MO) containing solution in air absorption process. A determination limit of 2.64 microg L(-1) was found. With the present method, chlorine concentration could be determined in several minutes with convenient manipulation. As concentration variation of methyl orange in the absorption solution did not affect the experimental results, fabrication and preservation of the stock absorption is also convenient. The present method is promising in monitoring chlorine concentration in atmosphere.
Spectrochim Acta A Mol Biomol Spectrosc 2005 Mar
PMID:Determination of chlorine in atmosphere by kinetic spectrophotometry. 1568 84

The geometry, frequency and intensity of the vibrational bands 5-fluoro, 5-chloro and 5-bromo-cytosines (5-FC, 5-ClC and 5-BrC) were obtained by the density functional theory (DFT) calculations with Becke3-Lee-Yang-Parr (B3LYP) functional and 6-31G* basis set. The effects of fluorine, chlorine and bromine substituents on the vibrational frequencies of cytosines have been investigated. The assignments have been proposed with the aid of the results of normal coordinate analysis. The observed and the calculated spectra are found to be in good agreement.
Spectrochim Acta A Mol Biomol Spectrosc 2005 Mar
PMID:Analysis of vibrational spectra of 5-fluoro, 5-chloro and 5-bromo-cytosines based on density functional theory calculations. 1568 9

Dichloroacetate (DCA) is one of the toxic by products that are formed during the chlorine disinfection process of drinking water. In this study, the developmental toxicity of DCA has been determined in zebrafish (Danio rerio) embryos. Embryos were exposed to different concentrations (4, 8, 16, and 32 mM) of the compound at the 4 h postfertilization (hpf) stage of development, and were observed for different developmental toxic effects at 8, 24, 32, 55, 80, and 144 hpf. Exposure of embryos to 8-32 mM of DCA resulted in significant increases in the heart rate and blood flow of the 55 and 80 hpf embryos that turned into significant decreases at the 144 hpf time point. At 144 hpf, malformations of mouth structure, notochord bending, yolk sac edema and behavioral effects including perturbed swimming and feeding behaviors were also observed. DCA was also found to produce time- and concentration-dependent increases in embryonic levels of superoxide anion (O2*-) and nitric oxide (NO), at various stages of development. The results of the study suggest that DCA-induced developmental toxic effects in zebrafish embryos are associated with production of reactive oxygen species in those embryos.
J Biochem Mol Toxicol 2005
PMID:Dichloroacetate-induced developmental toxicity and production of reactive oxygen species in zebrafish embryos. 1573 58

The molecular structure and conformation of 1,1,1,4,4,4-hexachloro-1,4-disilabutane in the gas-phase have been determined by electron diffraction and computational methods. The lowest-energy conformation has the trichlorosilyl groups anti to one another. The gauche conformation also has a shallow potential minimum, but lies about 19 kJ mol-1 above the anti form. Calculations on related butane derivatives, in which terminal methyl groups have been replaced by CCl3, SiH3 and SiCl3 groups, reveal that the conformational preferences are primarily caused by steric interactions between the terminal groups, and that it is the presence of chlorine atoms that destabilises gauche conformations. The electronegativity of the chlorine atoms has only small effects, mainly limited to the SiCl bond lengths.
Spectrochim Acta A Mol Biomol Spectrosc 2005 May
PMID:Steric and electronic effects on the conformations of n-butane derivatives with trichlorosilyl, silyl and trichloromethyl groups. 1582 Aug 74

The genotoxicity of two widely used drinking water disinfectants, sodium hypochlorite (NaClO) and chlorine dioxide (ClO(2)), and a new disinfectant, peracetic acid (PAA, CH(3)-CO-COOH), was evaluated in three short-term plant tests: (1) induction of anaphase chromosome aberrations in the root cells of Allium cepa, (2) micronucleus induction in the root cells of Vicia faba, and (3) micronucleus induction in Tradescantia pollen cells. The study was carried out in the laboratory by directly exposing the plants to several concentrations of the disinfectants in redistilled water at unadjusted (acid) and adjusted (neutral) pHs. Both 0.1 and 0.2 mg/l NaClO induced chromosome aberrations in the Allium cepa test at acid pH, but concentrations up to 0.5 mg/l of all the disinfectants were negative at neutral pH. Concentrations ranging from 0.1 to 0.5 mg/l NaClO, ClO(2,) and PAA induced micronuclei in Vicia faba at acid pH, while 1-2 mg/l NaClO and ClO(2) and 0.5-2 mg/l PAA gave positive responses at neutral pH. Most of concentrations of ClO(2) produced positive responses in the Tradescantia micronucleus test. In general, the highest levels of genotoxicity were observed under acid conditions; at acid pH, significant effects were induced by low concentrations of ClO(2) and PAA. Since the test concentrations of disinfectants are typical of those encountered in the biocidal treatment of tap water and similar concentrations are consumed daily by a large number of people, the genotoxicity of these compounds may constitute a significant public health concern.
Environ Mol Mutagen 2005 Aug
PMID:Genotoxicity of drinking water disinfectants in plant bioassays. 1588 Jul 33

Surface water disinfection can lead to the formation of mutagenic/carcinogenic by-products derived from reactions with naturally occurring inorganic compounds. We investigated the feasibility and potential usefulness of an integrated approach to genotoxicity analysis of drinking water. The approach employed the Comet and micronucleus (MN) assays to evaluate the DNA and chromosomal damage produced by water extracts in human blood cells. Surface water samples from Lago Trasimeno (Italy) were collected in different seasons (July 2000, October 2000, February 2001, and June 2001), and samples were disinfected with sodium hypochloride (NaClO), chlorine dioxide (ClO(2)), or peracetic acid (PAA). Extracts of untreated and treated water were incubated with primary human leukocytes. The Comet assay revealed both strong seasonal variations and differences between samples processed by the three disinfection protocols. The three disinfectants increased the genotoxicity of the water collected in July 2000 and October 2000, with PAA producing the greatest amount of DNA damage. Extracts of raw water collected in February 2001 produced so much DNA damage that the relative genotoxic potentials of the three disinfectants could not be evaluated. No increase in MN frequency was detected in any of the samples. The multi-endpoint MN assay indicated, however, that our study samples (especially the sample collected in the February 2001) were cytotoxic. We conclude that this integrated approach to genotoxicity assessment may be useful both for the quality control of raw drinking water and to help compare the potential health risks associated with alternative disinfection processes.
Environ Mol Mutagen 2005 Aug
PMID:Use of the Comet test and micronucleus assay on human white blood cells for in vitro assessment of genotoxicity induced by different drinking water disinfection protocols. 1588 12

The location of the most abundant peak of the molecular-ion pattern often differs from the molecular mass published in scientific databases. The location is also distinct from the value expected from average atomic masses. The cause of this phenomenon is a large number of atoms of carbon, sulfur, chlorine, bromine, silicon and boron. This due to the natural isotope abundances of some elements forming organic compounds. A parameter called location of the most abundant peak of an isotopometric cluster (LAPIC) denotes the location of the most abundant (the main) peak of an isotopomeric cluster, which is determined, e.g., by mass spectrometry and can be important for medium- and high-molecular mass compounds. The equations for LAPIC calculation are presented for elements usually observed in organic compounds. The LAPIC with elemental formula helps effectively, e.g., in mass spectra interpretation since the prediction of LAPIC allows the correct connection of the main peak of the investigated ion with the expected ion formula and the mass of the ion considered. This solution can be a substitute for the much more complex method of isotopometric analysis applied in mass spectra interpretation. [Figure: see text]. Differences of the most abundant peak location (Delta LAPIC(C)=f(n)) for carbon aggregates C(n).
J Mol Model 2005 Sep
PMID:Molecular mass and location of the most abundant peak of the molecular ion isotopomeric cluster. 1592 22

The electronic structures of chlorosulfonyl pseudohalide ClSO2X (X = Cl, NCO, N3) are studied by photoelectron spectroscopy (PES) combined with the OVGF calculation at 6-311++G(3df) basis sets. The first ionization potentials for ClSO2NCO and ClSO2N3 are determined to be 12.02 and 11.43 eV, respectively, for the first time, and their features in the PE spectra were assigned based on comparison with related compounds and with high level quantum calculations. Photoelectron spectra of ClSO2NCO and ClSO2N3 suggest that the interactions between chlorine "lone-pair" electrons and two pseudohalogen groups have significant effect on the HOMOs of two compounds, besides the influence of their electronegativity on the first ionization energies.
Spectrochim Acta A Mol Biomol Spectrosc 2006 Jan
PMID:Photoelectron spectra and electronic structures of some chlorosulfonyl pseudohalides. 1597 67

Raman spectra of phenoxyacetic acid and chlorine substituted phenoxyacetic acids viz., o-chlorophenoxyacetic acid, p-chlorophenoxyacetic acid and 2,6-dichlorophenoxyacetic acid have been analysed with the aid of abinitio theoretical calculations. The effect of chlorine substituents on the Raman spectra of phenoxyacetic acid have also been analysed by considering some important vibrational modes.
Spectrochim Acta A Mol Biomol Spectrosc 2006 Mar 01
PMID:Raman spectral analysis of phenoxyacetic acid and some chloro substituted phenoxyacetic acids. 1602 84

The conformational and structural stabilities of nitrosoethylene CH2=CH-N=O, chloronitrosoethylene CH2=CCl-N=O, and Dichloronitrosoethylene CCl2=CH-N=O were investigated by ab initio Moeller-Plesset perturbation theory of second order (MP2) calculations using the 6-311+G** basis set to include electron correlation. From the calculations all three were predicted to exist predominantly in the planar trans structure (C=C and N=O bonds are trans to each other) with high trans-cis rotational barriers of about 9 kcal mol(-1) as a result of pronounced conjugation between C=C and N=O bonds. The vibrational frequencies were computed for the three molecules, and also the d1 and d2 deuterated variants for the parent molecule at the MP2 level. Normal coordinate analyses were carried out and the potential energy distributions (PED), among the symmetry coordinates of the normal modes of the molecule were computed. Complete vibrational assignments were made on the basis of normal coordinate analyses for the molecules. The two chlorinated derivatives of nitrosoethylene were also investigated in the same way. As expected, we then find high Raman and infrared intensities in all modes that contain a high content of chlorine movements because vibrations of C-Cl bonds lead to large changes in polarizability, as well as to a large change in dipole moment. However, modes involving double bonds also have quite large intensities. An appreciable number of modes in these molecules are more or less pure symmetry coordinates.
J Mol Model 2005 Nov
PMID:Infrared and Raman spectra and vibrational analyses calculated with Moeller-Plesset perturbation theory of second order of nitrosoethylene and its chloro-derivatives. 1604 72


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