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PubMed2000

Synthesis and radiation stability of novel biologically active sulfur compounds derived from 1,2-bis(4-amino-5-mercapto-s-triazol-3-yl)ethane.

Some novel 1,2-bis(s-triazolo[3,4b][1,3,4]thiadiazino-3-yl)ethane (4-7); 1,2-bis(s-triazolo[3,4b][1,3,4]thiadiazol-3-yl)ethane (16a,b) and 1,2-bis(s-triazolo[3,4b][1,3,4]thiadiazepino-3-yl)ethane (17) were synthesized via reaction of 1,2-bis(4-amino-5-mercapto-s-triazol-3-yl)ethane (3) with different reagents. Identification of the new compounds was established by elemental analyses, IR, 1H NMR and mass spectral data. Compounds 12, 13, 16b and 17 were promising antifungal activity. The biologically active compounds 13, 16b and 17 were radioresistant retaining their structures unchanged up to 40 k Gy. Radiosterilization of these compounds in the dry state may prove to be applicable.

Antifungal Agents↗
PubMed2005

Intensities of IR stretching bands as a criterion of polarization and initial chemical activation of adsorbed molecules in acid catalysis. Ethane adsorption and dehydrogenation by zinc ions in ZnZSM-5 zeolite.

A DRIFT study of ethane adsorbed by zinc cations in ZnZSM-5 prepared by chemical reaction of the hydrogen form of the zeolite with zinc vapor at 770 K, or by wet ion exchange, reveals unusual spectra of adsorbed C2H6 species. In addition to the weakly perturbed narrow bands in the region of C-H stretching vibrations, these spectra exhibit a very intense broad IR band with a frequency that is more than 200 cm(-1) lower than those of the C-H stretching vibrations of gaseous or physically adsorbed ethane. The very high relative intensity of this band indicates a very strong polarizability of the corresponding vibrational mode. It is concluded that these strongly polarized vibrations are closely connected with the subsequent heterolytic dissociation of ethane at moderately elevated temperatures, resulting in the formation of acidic hydroxyl groups and zinc ethyl fragments. At higher temperatures, the zinc ethyl fragments decomposed, resulting in the formation of zinc hydrides and ethylene. The unusual DRIFT spectrum of the molecular form of ethane adsorption by zinc cations represents a first example of anisotropy of polarizability of adsorbed molecules, which may provide a new explanation for selectivity of the acid-catalyzed reactions. In this connection, it is suggested to use the relative intensities of IR bands of adsorbed molecules as a reactivity index that is directly connected with chemical activation of adsorbed molecules via their polarization by the active sites.

Journal Article↗
PubMed2005

Molecules with large-amplitude torsional motion partially oriented in a nematic liquid crystal: ethane and isotopomers.

An NMR study on ethane and five isotopomers dissolved in the nematic liquid crystal Merck ZLI 1132 is performed. A consistent set of dipolar and quadrupolar couplings is obtained. The dipolar couplings are corrected for harmonic vibrational effects, while the contribution from the torsional motion is incorporated classically. The corrected dipolar couplings cannot be understood in terms of a reasonable molecular structure unless effects of the reorientation-vibration interaction are taken into account. Assuming that the reorientation-vibration contributions that are known for the methyl group in methyl fluoride are transferable to ethane, excellent agreement between observed and calculated dipolar couplings is obtained on the basis of the ethane gas-phase structure. The observed and calculated deuterium quadrupolar couplings show discrepancies supporting the notion that average electric field gradients are important in liquid-crystal solvents. An important consequence of the transferability of the reorientation-vibration correlation is that in other molecules with a methyl group the same procedure as for ethane can be followed. Inclusion of this effect generally removes the need to interpret changes in observed dipolar couplings in terms of elusive chemical effects.

Journal Article↗
PubMed2004

Roles of a tetrahydroborate ligand in a facile route to ruthenium(II) ethyl hydride complexes, and a kinetic study of ethane reductive elimination.

The tetrahydroborate ligand in [Ru(eta(2)-BH(4))(CO)H(PMe(2)Ph)(2)], 1, allows conversion under very mild conditions to [Ru(CO)(Et)H(PMe(2)Ph)(3)], 7, by way of [Ru(eta(2)-BH(4))(CO)Et(PMe(2)Ph)(2)], 4. Deprotection of the hydride ligand in 7(by BH(3) abstraction) occurs only in the final step, thus preventing premature ethane elimination. A deviation from the route from 4 to 7 yields [Ru(eta(2)-BH(4))(COEt)(PMe(2)Ph)(3)], 6, but does not prevent ultimate conversion to 7. Modification of the treatment of 4 yields an isomer of 7, 10. Both isomers eliminate ethane at temperatures above 250 K: the immediate product of elimination, thought to be [Ru(CO)(PMe(2)Ph)(3)], 11, can be trapped as [Ru(CO)(PMe(2)Ph)(4)], 12, [Ru(CO)H(2)(PMe(2)Ph)(3)], 3a, or [Ru(CO)(C[triple bond]CCMe(3))H(PMe(2)Ph)(3)], 13. The elimination is a simple first-order process with negative DeltaS(++) and (for 7) a normal kinetic isotope effect (k(H)/k(D)= 2.5 at 287.9 K). These results, coupled with labelling studies, rule out a rapid equilibrium with a [sigma]-ethane intermediate prior to ethane loss.

Journal Article↗
PubMed2004

On-the-fly ab initio trajectory calculations of the dynamics of Cl atom reactions with methane, ethane and methanol.

The dynamics of Cl atom reactions with methane, ethane, and methanol have been studied by calculation of quasi-classical trajectories, with computation of potential energies and gradients only at the geometries through which the trajectories pass. Trajectories were started from the transition state, with 2 kcal mol(-1) of energy given to the mode with an imaginary frequency (representing the reaction coordinate at the transition state) and inclusion of zero-point energy in some or all of the remaining vibrational modes. The trajectories were propagated as far as separated products, with the majority of potential energy calculations performed at the HF/6-31G level of theory. The rotational quantum state population distributions of the HCl products from the reactions of Cl atoms with methane, ethane and methanol peaked at J'=1, 2, and 6, respectively. The calculations thereby exhibit somewhat greater rotational excitation than is found experimentally, but correctly describe the trend of increasing HCl product rotation for the three respective reactions. In agreement with previous observations, only 4% of the energy available to the products of the reaction of Cl atoms with methane was channeled into CH3 radical internal energy, and 1% into HCl rotation, with 92% ending up as translational energy. For the reaction of Cl atoms with ethane and with methanol, the corresponding values for radical internal energy, HCl rotation and product translation are 21, 3, and 78%, and 46, 13, and 42%, respectively. For the latter two reactions, the radical internal energy is mostly accounted for by rotational motion. The clear increase in rotational excitation of the HCl products from the Cl atom reaction with methanol is explained in terms of a dipole-dipole interaction between the departing polar fragments. A smaller set of more computationally expensive trajectory calculations using potentials and gradients from the MP2/6-311G(d,p) level of theory were performed for reactions of Cl atoms with methanol, and give results in better agreement with experimentally measured HCl rotational excitation, consistent with the model of dipole-induced product rotation because the MP2/6-311G(d,p) calculations give smaller dipole moments for both products than the HF/6-31G calculations. The calculated angles between the rotational angular momentum vectors and recoil velocities of the radical peak sharply at 90 degrees for the reactions of Cl atoms with ethane and methanol, but exhibit a much broader distribution for reaction with methane.

Journal Article↗
PubMed2005

Exploring the Jahn-Teller and pseudo-Jahn-Teller conical intersections in the ethane radical cation.

We report a theoretical account on the static and dynamic aspects of the Jahn-Teller (JT) and pseudo-Jahn-Teller (PJT) interactions in the ground and first excited electronic states of the ethane radical cation. The findings are compared with the experimental photoionization spectrum of ethane. The present theoretical approach is based on a model diabatic Hamiltonian and with the parameters derived from ab initio calculations. The optimized geometry of ethane in its electronic ground state (1A1g) revealed an equilibrium staggered conformation belonging to the D3d symmetry point group. At the vertical configuration, the ethane radical cation belongs to this symmetry point group. The ground and low-lying electronic states of this radical cation are of 2Eg, 2A1g, 2Eu, and 2A2u symmetries. Elementary symmetry selection rule suggests that the degenerate electronic states of the radical cation are prone to the JT distortion when perturbed along the degenerate vibrational modes of eg symmetry. The 2A1g state is estimated to be approximately 0.345 eV above the 2Eg state and approximately 2.405 eV below the 2Eu state at the vertical configuration. The symmetry selection rule also suggests PJT crossings of the 2A1g and the 2Eg electronic states of the radical cation along the vibrational modes of eg symmetry and such crossings appear to be energetically favorable also. The irregular vibrational progressions, with numerous shoulders and small peaks, observed below 12.55 eV in the experimental recording are manifestations of the dynamic (E x e)-JT effect. Our findings revealed that the PJT activity of the degenerate vibrational modes is particularly strong in the 2Eg-2A1g electronic manifold which leads to a broad and diffuse structure of the observed photoelectron band.

Journal Article↗
PubMed1985

Bacterial and fungal cometabolism of 1,1,1-trichloro-2,2-bis(4-chlorophenyl)ethane (DDT) and its breakdown products.

Resting cells of bacteria grown in the presence of diphenylmethane oxidized substituted analogs such as 4-hydroxydiphenylmethane, bis(4-hydroxyphenyl)methane, bis(4-chlorophenyl)methane (DDM), benzhydrol, and 4,4'-dichlorobenzhydrol. Resting cells of bacteria grown with benzhydrol as the sole carbon source oxidized substituted benzhydrols such as 4-chlorobenzhydrol, 4,4'-dichlorobenzhydrol, and other metabolites of 1,1,1-trichloro-2,2-bis(4-chlorophenyl)ethane (DDT), such as DDM and bis(4-chlorophenyl)acetic acid. Bacteria and fungi converted 1,1,1-trichloro-2,2-bis(4-chlorophenyl)ethane to 1,1-dichloro-2,2-bis(4-chlorophenyl)ethylene, 1,1-dichloro-2,2-bis(4-chlorophenyl)ethane, DDM, 4,4'-dichlorobenzhydrol, and 4,4'-dichlorobenzophenone. Aspergillus conicus converted 55% of bis(4-chlorophenyl)acetic acid to unidentified or unextractable water-soluble products. Aspergillus niger and Penicillium brefeldianum converted 12.4 and 24.6%, respectively, of 1,1,1-trichloro-2,2-bis(4-chlorophenyl)ethane to water-soluble and unidentified products. 4-Chlorophenylacetic acid, a product of ring cleavage, was formed from DDM by a false smut fungus of rice. A. niger converted 4,4'-dichlorobenzophenone to 4-chlorobenzophenone and a methylated 4-chlorobenzophenone.

Bacteria↗
PubMed1989

Lipid peroxidation in acrylonitrile-treated rats, evidenced by elevated ethane production.

The intraperitoneal administration of acrylonitrile (greater than 25 mg kg-1) to rats is associated with an increased production of ethane and a rise of the serum activity of the cytosolic enzyme, sorbitol dehydrogenase. These effects are prevented by pretreatment with vitamin E and the microsomal enzyme inhibitor SKF 525A, but are exacerbated by pretreatment with the microsomal enzyme inducer, phenobarbital. Repeated intraperitoneal administration of acrylonitrile (40 mg kg-1) for four weeks also increases ethane production and serum SDH activity, and produces various morphological changes in liver parenchymal cells (necrosis, increased mitotic activity, increased nucleolar size and myelinic figures in mitochondria) and inhibits the growth of the animals. All these effects are prevented by the administration of vitamin E (190 mg kg-1 i.p., daily) during the last two weeks of treatment. A dose of sodium cyanide (2.5 mg kg-1 i.p.) which leads to a urinary excretion of thiocyanate similar to that found after the intraperitoneal administration of 25 mg kg-1 acrylonitrile, does not stimulate ethane production. This study suggests that the hepatoxicity of acrylonitrile may, at least partly, result from a lipoperoxidation process and is linked with its microsomal oxidative biotransformation.

Acrylonitrile↗
PubMed1983

The effect of vitamin C on in vivo lipid peroxidation in guinea pigs as measured by pentane and ethane production.

Measurements of pentane and ethane as indices of in vivo lipid peroxidation were made on samples of breath from vitamin C-sufficient and vitamin C-deficient guinea pigs injected with 23 microliters carbon tetrachloride (CCl4)/100 g body wt. Vitamin C-deficient animals produced significantly more pentane and ethane after CCl4 treatment than did vitamin C-sufficient guinea pigs. Pretreatment of vitamin C-deficient animals with 75 mg ascorbic acid/100 g body wt significantly lowered both pentane and ethane evolution. Protection against in vivo lipid peroxidation similar to that provided by ascorbic acid was also found when vitamin C-deficient guinea pigs were pretreated with isoascorbic acid, reduced glutathione, alpha-tocopherol or beta-carotene. When animals were pretreated with the radical scavenger mannitol, a protective effect was also observed as measured by pentane evolution.

Animals↗
PubMed1989

Determination of ethane and pentane in free oxygen radical-induced lipid peroxidation.

It has been proposed that ethane and pentane reflect free oxygen radical-induced lipid peroxidation. However, methodological difficulties limit the use of these gases for assessment of free oxygen radical activity. In the present report we describe an improved method for the accurate analysis of picomole quantities (greater than or equal to 1 pmol) of ethane and pentane. They are first quantitatively trapped into an adsorbent and then heat-desorbed directly into a capillary column for gas chromatographic quantitation. During oxidation of linolenic (n-3) and linoleic (n-6) acid, ethane and pentane were formed, respectively. Nonstimulated granulocytes formed pentane. Upon addition of phorbol 13-myristate 12-acetate, the generation of pentane was increased by 540%. Addition of superoxide dismutase plus catalase inhibited lipid peroxidation in both a cell-free system and in isolated cells. The present method is useful in the evaluation of free oxygen radical induced damage.

Cell-Free System↗
PubMed1985

In vivo lipid peroxidation in man as measured by the respiratory excretion of ethane, pentane, and other low-molecular-weight hydrocarbons.

A method for the collection and measurement of low-molecular-weight volatile hydrocarbons exhaled in human breath as a result of lipid peroxidation in vivo is described. Subjects breathed in a closed-circuit rebreathe system and samples were taken over a 2-h period, extracted, and analyzed by gas-liquid chromatography isothermally on a 3-m column of n-octane/Porasil-C. Immediately, prior to rebreathing subjects were equilibrated with scrubbed air containing very low ambient levels of hydrocarbons to eliminate the effects of previous exposure to hydrocarbon-contaminated environments. Only under these conditions could hydrocarbon exhalation be measured. In the rebreathe system C3-C5 hydrocarbon concentrations increased linearly initially but reached a steady state after 1.5 h while ethane did not approach equilibrium even after 2 h. The steady-state equilibrium was demonstrated to be due to tissue uptake and metabolism of the hydrocarbon gases. Ethane metabolism was slow, allowing calculation of the endogenous production from the initial rate of change in concentration and an experimentally determined total body solubility coefficient. Similar calculations for pentane were not valid as metabolism was rapid; therefore production was estimated from the equilibrium value reached after 2 h. Ethane production in six healthy subjects was calculated to be 95.1 +/- 19.0 pmol/kg/h while equilibrium values for pentane were 120 +/- 50 pmol/liter. This method now allows the quantitation in man of lipid peroxidation in vivo.

Breath Tests↗
PubMed1986

Inhibition of ethanol induced ethane exhalation by carcinogenic pretreatment of rats 12 months earlier.

The exhalation of ethane was used as a measure of in vivo lipid peroxidation in rats treated with the hepatocarcinogen diethylnitrosamine followed by 2-acetylaminofluorene (AAF), and carbon tetrachloride, and subsequently fed a liquid diet containing 7% ethanol for 12 months. The other groups consisted of animals treated with methylbenzylnitrosamine (MBN), an esophageal carcinogen, or non-carcinogen pretreated animals with or without 7% ethanol feeding. Ethane production was increased in rats consuming ethanol irrespective of their pretreatment with MBN. In sharp contrast, the ethanol-induced increase of ethane production was absent in rats given the hepatocarcinogenic regime. Our results strengthen recent observations indicating decreased susceptibility of tumor cells to lipid peroxidation. In addition, they confirm the debated concept that there is increased lipid peroxidation following ethanol consumption.

2-Acetylaminofluorene↗
PubMed2005

Photoinduced ethane formation from reaction of ethene with matrix-isolated Ti, V, or Nb atoms.

The reactions of matrix-isolated Ti, V, or Nb atoms with ethene (C(2)H(4)) have been studied by FTIR absorption spectroscopy. Under conditions where the ethene dimer forms, metal atoms react with the ethene dimer to yield matrix-isolated ethane (C(2)H(6)) and methane. Under lower ethene concentration conditions ( approximately 1:70 ethene/Ar), hydridic intermediates of the types HMC(2)H(3) and H(2)MC(2)H(2) are also observed, and the relative yield of hydrocarbons is diminished. Reactions of these metals with perdeuterioethene, and equimolar mixtures of C(2)H(4) and C(2)D(4), yield products that are consistent with the production of ethane via a metal atom reaction involving at least two C(2)H(4) molecules. The absence of any other observed products suggests the mechanism also involves production of small, highly symmetric species such as molecular hydrogen and metal carbides. Evidence is presented suggesting that ethane production from the ethene dimer is a general photochemical process for the reaction of excited-state transition-metal atoms with ethene at high concentrations of ethene.

Dimerization↗
PubMed2006

Biological formation of ethane and propane in the deep marine subsurface.

Concentrations and isotopic compositions of ethane and propane in cold, deeply buried sediments from the southeastern Pacific are best explained by microbial production of these gases in situ. Reduction of acetate to ethane provides one feasible mechanism. Propane is enriched in (13)C relative to ethane. The amount is consistent with derivation of the third C from inorganic carbon dissolved in sedimentary pore waters. At typical sedimentary conditions, the reactions yield free energy sufficient for growth. Relationships with competing processes are governed mainly by the abundance of H(2). Production of C(2) and C(3) hydrocarbons in this way provides a sink for acetate and hydrogen but upsets the general belief that hydrocarbons larger than methane derive only from thermal degradation of fossil organic material.

Carbon Isotopes↗
PubMed2006

Evidence for a polar ethane cloud on Titan.

Spectra from Cassini's Visual and Infrared Mapping Spectrometer reveal the presence of a vast tropospheric cloud on Titan at latitudes 51 degrees to 68 degrees north and all longitudes observed (10 degrees to 190 degrees west). The derived characteristics indicate that this cloud is composed of ethane and forms as a result of stratospheric subsidence and the particularly cool conditions near the moon's north pole. Preferential condensation of ethane, perhaps as ice, at Titan's poles during the winters may partially explain the lack of liquid ethane oceans on Titan's surface at middle and lower latitudes.

Atmosphere↗
PubMed1992

Complete biological reductive transformation of tetrachloroethene to ethane.

Reductive dechlorination of tetrachloroethene (perchloroethylene; PCE) was observed at 20 degrees C in a fixed-bed column, filled with a mixture (3:1) of anaerobic sediment from the Rhine river and anaerobic granular sludge. In the presence of lactate (1 mM) as an electron donor, 9 microM PCE was dechlorinated to ethene. Ethene was further reduced to ethane. Mass balances demonstrated an almost complete conversion (95 to 98%), with no chlorinated compounds remaining (less than 0.5 micrograms/liter). When the temperature was lowered to 10 degrees C, an adaptation of 2 weeks was necessary to obtain the same performance as at 20 degrees C. Dechlorination by column material to ethene, followed by a slow ethane production, could also be achieved in batch cultures. Ethane was not formed in the presence of bromoethanesulfonic acid, an inhibitor of methanogenesis. The high dechlorination rate (3.7 mumol.l-1.h-1), even at low temperatures and considerable PCE concentrations, together with the absence of chlorinated end products, makes reductive dechlorination an attractive method for removal of PCE in bioremediation processes.

Ethane↗
PubMed1985

Assessment of lipid peroxidation in newborn infants and rabbits by measurements of expired ethane and pentane: influence of parenteral lipid infusion.

Peroxidation of the unsaturated fatty acid constituents of tissue is one proposed mechanism of in vivo oxidant damage. Products of unsaturated fatty acid peroxidation include the volatile hydrocarbons ethane and pentane. These volatile hydrocarbons are eliminated in expired air and reflect in vivo lipid peroxidation. Newborn infants excrete 16 pmol of ethane per kilogram body weight per minute and 15 pmol of pentane per kilogram body weight per minute. This compares with 1.4 pmol of ethane per kilogram body weight per minute and 1.3 pmol of pentane per kilogram body weight per minute in healthy adult men. Infants receiving total parenteral nutrition including intravenous lipid emulsion excrete more than 100 pmol of pentane per kilogram body weight per minute. Newborn rabbits, delivered at term, also excrete more pentane while receiving lipid emulsion infusion. In the newborn rabbit, the amount of pentane exhaled increases linearly with the dose of lipid emulsion. Blood and tissue thiobarbituric acid reactants are also increased in newborn rabbits after administration of lipid emulsion. These results indicate that lipid peroxidation is quantitatively greater in infants than in adult humans and can be significantly increased by parenteral administration of lipid emulsion.

Adult↗
PubMed2005

Development of high-resolution real-time sub-ppb ethane spectroscopy and some pilot studies in life science.

We describe a high-resolution real-time spectroscopy system targeted to ethane gas with sensitivity > or = 70 ppt and response time from > or = 0.7 s. The measurement technique is based on a mid-IR lead-salt laser passing through a Herriott cell through which a gas sample flows. We compare wavelength scanning and locked configurations and discuss their relative merits. The technology has been motivated by clinical breath testing applications, ethane being widely regarded as the most important breath biomarker for cell damage via free-radical-mediated oxidative attack. We discuss preliminary human and animal studies in which ultrasensitive real-time ethane detection offers new diagnostic and monitoring potential.

Animals↗