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ABSTRACT: Controlled conditions were used to investigate the relationship between ion distribution in developing seeds of two Suaeda salsa populations and seed germination and seedling emergence. Seeds were harvested from S. salsa plants that had been treated with 1 or 400mM NaCl for 122 (saline inland population) or 135days (intertidal zone population)
in a glasshouse. Germination and seedling emergence were evaluated under salinity. In both populations, more ions were accumulated
in the pericarps of plants cultured in 400mM NaCl than in 1mM NaCl. Pericarps accumulated much higher ion concentrations
in the intertidal zone population than in the saline inland population, while the opposite trend occurred for ion accumulation
in the embryos. Seeds of plants from the intertidal zone population germinated more rapidly than those from plants of the
saline inland population, regardless of the NaCl concentration during seed germination. However, seedling emergence under
high salinity was lower with seeds from the intertidal zone population than with seeds from the saline inland population.
In conclusion, S. salsa in the intertidal zone employs superior control of ion compartmentalization in the pericarps to tolerate salinity but requires
a minimal level of ions in embryos to ensure seedling establishment in highly saline environments. This indicates that euhalophytes
require salts during the mature seed stage to maintain seed viability and to ensure seedling emergence and population establishment.
KeywordsEmbryo–Euhalophyte–Germination–Pericarp–Salinity–Seedling establishment–
Suaeda salsa
Plant and Soil 04/2012; 341(1):99-107. · 2.73 Impact Factor
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ABSTRACT: The effect of salinity on growth, ion accumulation and the roles of ions in osmotic adjustment of two populations of Suaeda salsa were investigated. Seeds were collected from an intertidal zone or a saline inland zone in the Yellow River Delta in Shandong
province, China. Seedlings were exposed to 10, 100, 200, 400 or 600mM NaCl for 18days in a greenhouse. NO3
− concentration in the soil where S. salsa grows in an intertidal zone was much lower than that for the second population, but leaf NO3
− concentration was the same in the two populations under field conditions. When plants were cultured in a greenhouse under
natural light conditions, S. salsa from the intertidal zone showed fewer main stem branches and lower relative shoot growth compared to S. salsa from saline inland. Leaf Cl− concentration of saline inland S. salsa was significantly higher than that of S. salsa from the intertidal zone, while the opposite was true for the concentration of NO3
− in leaves of plants. For S. salsa from the intertidal zone NO3
− contributed more than Cl− to the osmotic potential, whereas S. salsa from the saline inland exhibited a reverse relationship under saline conditions, indicating that NO3
− plays an important osmotic role in S. salsa from the intertidal zone in high salinity. In conclusion, S. salsa from the intertidal zone may employ superior control of ion uptake and content than S. salsa from the saline inland zone. The two populations of Suaeda salsa presented different ability in chloride exclusion and nitrate accumulation. These characteristics may affect the distributions
of S. salsa in natural highly saline environments.
Plant and Soil 04/2012; 314(1):133-141. · 2.73 Impact Factor
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ABSTRACT: To evaluate the physiological importance of chloroplastic ascorbate peroxidase (CHLAPX) in the reactive oxygen species (ROS)-scavenging system of a euhalophyte, we cloned the CHLAPX of Suaeda salsa (SsCHLAPX) encoding stromal APX (sAPX) and thylakoid-bound APX. The stromal APX of S. salsa (Ss.sAPX) cDNA consists of 1726 nucleotides including an 1137-bp open reading frame (ORF) and encodes 378 amino acids. The thylakoid-bound APX of S. salsa (Ss.tAPX) cDNA consists of 1561 nucleotides, including a 1284-bp ORF, and encodes 427 amino acids. The N-terminal 378 amino acids of Ss.sAPX are identical with those of Ss.tAPX, whereas the C-terminal 49 amino acids differ. Arabidopsis thaliana lines overexpressing Ss.sAPX and Ss.tAPX were constructed using Agrobacterium tumefaciens transformation methods. Under high light (1000 µmol m⁻² s⁻¹), malondialdehyde (MDA) content was lower in transgenic plants than in the wild type. Under high light, Fv/Fm and chlorophyll contents of both overexpressing lines and the wild type declined but were significantly higher in the overexpressing lines than in the wild type. The activities of APX (EC 1.11.1.11), catalase (CAT 1.11.1.6) and superoxide dismutase (SOD EC 1.15.1.1) were higher in the overexpressing lines than in the wild type. The transgenic plants showed increased tolerance to oxidative stress caused by high light. These results suggest that SsCHLAPX plays an important role in scavenging ROS in chloroplasts under stress conditions such as high light.
Physiologia Plantarum 09/2011; 143(4):355-66. · 3.11 Impact Factor
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ABSTRACT: The mechanism and kinetics of the reaction of acrylonitrile (CH(2)=CHCN) with hydroxyl (OH) has been investigated theoretically. This reaction is revealed to be one of the most significant loss processes of acrylonitrile. BHandHLYP and M05-2X methods are employed to obtain initial geometries. The reaction mechanism conforms that OH addition to C[double bond, length as m-dash]C double bond or C atom of -CN group to form the chemically activated adducts, 1-IM1(HOCH(2)=CHCN), 2-IM1(CH(2)=HOCHCN), and 3-IM1(CH(2)=CHCOHN) via low barriers, and direct hydrogen abstraction paths may also occur. Temperature- and pressure-dependent rate constants have been evaluated using the Rice-Ramsperger-Kassel-Marcus theory. The calculated rate constants are in good agreement with the experimental data. At atmospheric pressure with N(2) as bath gas, 1-IM1(OHCH(2)=CHCN) formed by collisional stabilization is the major product in the temperature range of 200-1200 K. The production of CH(2)CCN and CHCHCN via hydrogen abstractions becomes dominant at high temperatures (1200-3000 K).
Physical Chemistry Chemical Physics 08/2011; 13(37):16585-95. · 3.57 Impact Factor
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ABSTRACT: Abstract Background Scorpion toxins are invaluable tools for ion channel research and are potential drugs for human channelopathies. However, it is still an open task to determine the molecular basis underlying the diverse interactions between toxin peptides and ion channels. The inhibitory peptide Maurotoxin (MTX) recognized the distantly related IKCa and Kv1.2 channel with approximately the same potency and using the same functional residues, their differential binding mechanism remain elusive. In this study, we applied computational methods to explore the differential binding modes of MTX to Kv1.2 and IKCa channels, which would help to understand the diversity of channel-toxin interactions and accelerate the toxin-based drug design. Results A reasonably stable MTX-IKCa complex was obtained by combining various computational methods and by in-depth comparison with the previous model of the MTX-Kv1.2 complex. Similarly, MTX adopted the β-sheet structure as the interacting surface for binding both channels, with Lys23 occluding the pore. In contrast, the other critical residues Lys27, Lys30, and Tyr32 of MTX adopted distinct interactions when associating with the IKCa channel. In addition, the residues Gln229, Ala230, Ala233, and Thr234 on the IKCa channel turret formed polar and non-polar interactions with MTX, whereas the turret of Kv1.2 was almost not involved in recognizing MTX. In all, the pairs of interacting residues on MTX and the IKCa channel of the bound complex indicated that electrostatic and Van der Waal interactions contributed equally to the formation of a stable MTX-IKCa complex, in contrast to the MTX-Kv1.2 binding that is dominantly mediated by electrostatic forces. Conclusions Despite sharing similar pharmacological profiles toward both IKCa and Kv1.2 channels, MTX adopted totally diverging modes in the two association processes. All the molecular information unveiled here could not only offer a better understanding about the structural differences between the IKCa and Kv1.2 channels, but also provide novel structural clews that will help in the designing of more selective molecular probes to discriminate between these two channels.
BMC Structural Biology. 01/2011;
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ABSTRACT: Scorpion toxins are invaluable tools for ion channel research and are potential drugs for human channelopathies. However, it is still an open task to determine the molecular basis underlying the diverse interactions between toxin peptides and ion channels. The inhibitory peptide Maurotoxin (MTX) recognized the distantly related IK(Ca) and Kv1.2 channel with approximately the same potency and using the same functional residues, their differential binding mechanism remain elusive. In this study, we applied computational methods to explore the differential binding modes of MTX to Kv1.2 and IK(Ca) channels, which would help to understand the diversity of channel-toxin interactions and accelerate the toxin-based drug design.
A reasonably stable MTX-IK(Ca) complex was obtained by combining various computational methods and by in-depth comparison with the previous model of the MTX-Kv1.2 complex. Similarly, MTX adopted the β-sheet structure as the interacting surface for binding both channels, with Lys23 occluding the pore. In contrast, the other critical residues Lys27, Lys30, and Tyr32 of MTX adopted distinct interactions when associating with the IK(Ca) channel. In addition, the residues Gln229, Ala230, Ala233, and Thr234 on the IK(Ca) channel turret formed polar and non-polar interactions with MTX, whereas the turret of Kv1.2 was almost not involved in recognizing MTX. In all, the pairs of interacting residues on MTX and the IK(Ca) channel of the bound complex indicated that electrostatic and Van der Waal interactions contributed equally to the formation of a stable MTX-IK(Ca) complex, in contrast to the MTX-Kv1.2 binding that is dominantly mediated by electrostatic forces.
Despite sharing similar pharmacological profiles toward both IK(Ca) and Kv1.2 channels, MTX adopted totally diverging modes in the two association processes. All the molecular information unveiled here could not only offer a better understanding about the structural differences between the IK(Ca) and Kv1.2 channels, but also provide novel structural clues that will help in the designing of more selective molecular probes to discriminate between these two channels.
BMC Structural Biology 01/2011; 11:3. · 2.48 Impact Factor
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ABSTRACT: Adaptations to combined salinity and waterlogging stress were evaluated in two Suaeda salsa populations from different saline environments. Seedlings were exposed to 1, 200 and 600 mM NaCl in drained or waterlogged sand for 22 days in a glasshouse. Waterlogging did not significantly affect the K(+) /Na(+) ratio or Cl(-) concentration in leaves of either population. Adventitious roots were produced only by the inland population and under the waterlogged condition. X-ray microanalysis showed that S. salsa roots of the intertidal population accumulated more [Na(+) ] and [Cl(-) ] in both the cortex and stele than the roots of the inland population. The ability of roots to exclude Na(+) and Cl(-) was greater in the intertidal population than in the inland population, which may explain why leaves of the intertidal population accumulated less Na(+) and Cl(-) than the leaves of the inland population. The lower level of Cl(-) than Na(+) in leaves of both populations may result from the greater ability of roots to exclude Cl(-) than Na(+) . These traits may help the two S. salsa populations adapt to their different saline environments.
Physiologia Plantarum 01/2011; 141(4):343-51. · 3.11 Impact Factor
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ABSTRACT: Recently nitric oxide (NO) has emerged as a key signal molecule in plants. However, little is known about the role of NO in the salt tolerance of halophytes. Effects of the NO donors sodium nitroprusside (SNP) and nitrate (NO) on growth and ion accumulation in the euhalophyte Suaeda salsa under salinity were investigated in the present study. The results showed that higher SNP supply increased seedling emergence, but SNP had no effect on shoot growth and the concentrations of Na+, K+, Cl–, and NO. Higher NO had no effect on seedling emergence of the species. Shoot Cl– decreased, but NO3– increased markedly, with a higher NO supply. The decrease in the estimated contribution of Cl– to the osmotic potential was compensated for by an increase in that of NO. It appears that NO plays an important osmotic role in S. salsa under high salinity with a higher NO supply, and this trait may increase salt tolerance of the species under high salinity.
Journal of Plant Nutrition and Soil Science 07/2009; 172(4):544 - 549. · 1.60 Impact Factor
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ABSTRACT: Ab intitio molecular dynamics simulation of the electronic structure of the aqueous superoxide anion (O2(-)) has been carried out using the Car-Parrinello density functional theory at 298 and 310 K. The modeling system consists of one O2(-) solvated in 31 water molecules. On the basis of our 40 ps production run, the novel mechanism and the nature of the hydration of the superoxide anion in a relatively big aqueous environment have been revealed by using various radial distribution functions. The averaged coordinated water number was estimated to be 4.5. The calculated microscopic configurations of the first solvation shell are in good agreement with the experimental results. The vibrational frequency of the solvated O2(-) anion was red-shifted significantly in comparison with that of the free radical anion in the gas phase. The diffusion coefficient of O2(-) was estimated to be about 8 x 10(-5) cm2/s at 298 K. Comparisons with the previous force-field-based classical molecular dynamics simulations have been made, and the differences were discussed.
The Journal of Physical Chemistry A 03/2009; 113(5):800-4. · 2.95 Impact Factor
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ABSTRACT: The reaction of triplet methylene with methanol is a key process in alcohol combustion but surprisingly this reaction has never been studied. The reaction mechanism is investigated by using various high-level ab initio methods, including the complete basis set extrapolation (CBS-QB3 and CBS-APNO), the latest Gaussian-n composite method (G4), and the Weizmann-1 method (W1U). A total of five product channels and six transition states are found. The dominant mechanism is direct hydrogen abstraction, and the major product channel is CH(3) + CH(3)O, involving a weak prereactive complex and a 7.4 kcal/mol barrier. The other hydrogen abstraction channel, CH(3) + CH(2)OH, is less important even though it is more exothermic and involves a similar barrier height. The rate coefficients are predicted in the temperature range 200-3000 K. The tunneling effect and the hindered internal rotational freedoms play a key role in the reaction. Moreover, the reaction shows significant kinetic isotope effect.
The Journal of Physical Chemistry A 12/2008; 112(48):12492-7. · 2.95 Impact Factor
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ABSTRACT: [1,2,3,4]Tetrazino-[5,6-e]-[1,2,3,4]tetrazine-[1,3,5,7]tetraoxide (TTTO, C2N8O4) was suggested to be a possible candidate of high energy density materials (HEDM). The most stable conformation of TTTO is a planar structure with C2h symmetry. Using various high-level ab initio methods including Gaussian-n, Complete Basis Set, Full Coupled Cluster, and W1U models of chemistry together with density functional theory based models, the enthalpies of formation of TTTO at 0 K and standard state were calculated precisely. Moreover, the rovibrational and nuclear magnetic resonance properties were predicted as well. The solid state TTTO was studied using the crystal packing models with the Dreiding force-filed and the plane-wave periodic local-density approximation density functional theory. Three stable polymorphous cells of TTTO have been found with either P212121 or P21/C symmetry. The high heat of formation (>200 kcal/mol), the high density (>2.0 g/cm3), the planar nonpolar electronic structure, and the perfect oxygen balance lead TTTO be a very promising HEDM with exceptional performance. This work provides the first theoretical support for further experimental synthesis and testing.
Journal of Computational Chemistry 12/2008; 30(12):1816-20. · 4.58 Impact Factor
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ABSTRACT: We discuss in this article, the applicability of hybrid techniques [especially the our-own N-layered integrated molecular orbital and molecular mechanics (ONIOM) method] to weak chemical interactions in large systems, such as the interaction of cyclin-dependant kinases, CDK4, and CDK2, with a specific ligand (2PU) showing selectivity for CDK4. Our results show that the energies from the ONIOM calculations perfectly match our former molecular dynamics results, both for determining the amino acids which have strongest interactions with the ligand and for explaining the selectivity of 2PU towards CDK4, as compared with CDK2. We show that the ONIOM method is a good candidate for studying such interactions in large systems, even though there are still some technical and theoretical problems to solve. The calculation details will be presented together with the methodology we devised for using the ONIOM approach in such a context. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
International Journal of Quantum Chemistry 11/2008; 109(5):1148 - 1157. · 1.36 Impact Factor
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ABSTRACT: We present a compact and efficient KTA-based intracavity optical parametric oscillator (IOPO) driven by a diode-end-pumped Nd:GdVO(4)/Cr:YAG passively Q-switched laser. At the incident diode pump power of 9.2 W, signal (1.53 microm) and idler (3.47 microm) average output powers of up to 744 and 356 mW, respectively, have been obtained. The total (signal+idler) optical-to-optical conversion efficiency is as high as 12%. By using the knife-edge method, near-diffraction-limited signal and idler beams have been detected, and the M(2) factors are well within 1.2. In addition, based on the ABCD matrix theory, the impact of mode matching and the thermal lens effect on the OPO output have been analyzed.
Applied Optics 09/2008; 47(23):4287-91. · 1.41 Impact Factor
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ABSTRACT: Mechanisms and kinetics of the NCCO + O2 reaction have been investigated using the extrapolated full coupled cluster theory with the complete basis set limit (FCC/CBS) and multichannel RRKM theory. Energetically, the most favorable reaction route involves the barrierless addition of the oxygen atom to one of the carbon atoms of NCCO and the subsequent isomerization-decomposition via the four-center intermediate and transition state, leading to the final products NCO and CO2. At 298 K, the calculated overall rate constant is strongly pressure-dependent, which is in good agreement with the available experimental values. It is predicted that the high-pressure limit rate constants exhibit negative temperature dependence below 350 K. The dominant products are NCO and CO2 at low pressures (ca. <10 Torr) and the NCCO(O2) radical at higher pressures, respectively.
The Journal of Physical Chemistry A 06/2008; 112(23):5295-9. · 2.95 Impact Factor
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ABSTRACT: The multichannel reaction of the C(2)Cl(3) radical with O(2) has been studied thoroughly by step-scan time-resolved Fourier transform infrared emission spectroscopy. Vibrationally excited products of Cl(2)CO, CO, and CO(2) are observed and three major reaction channels forming respectively ClCO + Cl(2)CO, CO + CCl(3)O, and CO(2) + CCl(3) are identified. The vibrational state distribution of the product CO is derived from the spectral fitting, and the nascent average vibrational energy of CO is determined to be 59.9 kJ/mol. A surprisal analysis is applied to evaluate the vibrational energy disposal, which reveals that the experimentally measured CO vibrational energy is much more than that predicted by statistical model. Combining previous ab initio calculation results, the nonstatistical dynamics and mechanism are characterized to be barrierless addition-elimination via short-lived reaction intermediates including the peroxy intermediate C(2)Cl(3)OO* and a crucial three-member-ring COO intermediate.
The Journal of Physical Chemistry A 10/2007; 111(38):9606-12. · 2.95 Impact Factor
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ABSTRACT: The reaction of propionyl radical with oxygen has been studied using the full coupled cluster theory with the complete basis set. This is the first time to gain a conclusive insight into the reaction mechanism and kinetics for this important reaction in detail. The reaction takes place via a chemical activation mechanism. The barrierless association of propionyl with oxygen produces the propionylperoxy radical, which decomposes to form the hydroxyl radical and the three-center alpha-lactone predominantly or the four-center beta-propiolactone. The oxidation of propionyl radical to carbon monoxide or carbon dioxide is not straightforward rather via the secondary decomposition of alpha-lactone and beta-propiolactone. Kinetically, the overall rate constant is almost pressure independent and it approaches the high-pressure limit around tens of torr of helium. At temperatures below 600 K, the rate constant shows negative temperature dependence. The experimental yields of the hydroxyl radical can be well reproduced, with the average energy transferred per collision -DeltaE=20-25 cm(-1) at 213 and 295 K (helium bath gas). At low pressures, together with the hydroxy radical, alpha-lactone is the major product, while beta-propiolactone only accounts for about one-fifth of alpha-lactone. At the high-pressure limit, the production of the propionylperoxy radical is dominant together with a fraction of the isomers. The infrared spectroscopy or the mass spectroscopy techniques are suggested to be employed in the future experimental study of the C2H5CO+O2 reaction.
The Journal of Chemical Physics 09/2007; 127(5):054306. · 3.33 Impact Factor
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ABSTRACT: Mechanisms and kinetics of the reaction of atomic oxygen with acetone have been investigated using ab initio quantum chemistry methods and transition state theory. The structures of the stationary points along the possible reaction pathways were obtained using the second-order Møller-Plesset theory and the coupled-cluster theory with single and double excitations with the triple-zeta quality basis sets. The energetics of the reaction pathways were calculated at the reduced second-order Gaussian-3 level and the extrapolated full coupled-cluster/complete basis set limit. The rate coefficients were calculated in the temperature range 200-3000 K, with the detailed consideration of the hindered internal rotation and the tunneling effect using Eckart and the semiclassical WKB approximations. It is shown that the predominant mechanism is the direct hydrogen abstraction producing hydroxyl and acetonyl radicals. Although the nucleophilic OC addition/elimination channel leading to CH3 and CO2 involves comparable barrier with the direct hydrogen abstraction channel, kinetically it cannot play any role in the overall reaction. It is predicted that the rate coefficients show positive temperature dependence in the range 200-3000 K and strong non-Arrhenius behavior. The tunneling effect plays a significant role. Moreover, the reaction has strong kinetic isotope effect. The calculated results are in good agreement with the available experimental data. The present rigorous theoretical work is helpful for the understanding of the characteristics of the reaction of atomic oxygen with acetone.
The Journal of Physical Chemistry A 01/2007; 110(49):13163-71. · 2.95 Impact Factor
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ABSTRACT: Potential energy surface for the reaction OH+CO-->H+CO2 has been calculated using the complete active space self-consistent-field and multireference configuration interaction methods with the correlation consistent triple-, quadruple-, and quintuple-zeta basis sets. A specific- reaction-parameters density functional theory has been suggested, in which the B3LYP functional is reoptimized to give the highly accurate potential energy surface with less computational efforts.
The Journal of Chemical Physics 09/2006; 125(9):094301. · 3.33 Impact Factor
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ABSTRACT: Eight exothermic product channels of the reaction of chlorinated vinyl radical (C2Cl3) with molecular oxygen (O2) have been investigated using ab initio quantum chemistry methods. The energetics of the reaction pathways were calculated at the second-order Moller-Plesset Gaussian-3 level of theory (G3MP2) using the B3LYP/6-311G(d) optimized geometries. It has been shown that the C2Cl3 + O2 reaction takes place via a barrierless addition to form the chlorinated vinylperoxy radical complex, which can decompose or isomerize to various products via the complicated mechanisms. Two major reaction routes were revealed, i.e., the three-member-ring reaction mechanism leading to ClCO + CCl2O, CO + CCl3O, CO2 + CCl3, Cl + (ClCO)2, etc., and the OO bond cleavage mechanism leading to O(3P) + C2Cl3O. The other mechanisms are shown to be unimportant. The results are validated by the calculations using the restricted coupled cluster theory [RCCSD(T)] with the complete basis set extrapolation. Variational transition state theory was employed to calculate the individual and total rate coefficients as a function of temperature and pressure (helium). The theoretical rate coefficients are in good agreement with the available experimental data. It was found that the total rate coefficients show strong negative temperature dependence in the range 200-2000 K. At room temperature (297 K), the total rate coefficients are shown to be nearly pressure independent over a wide range of helium pressures (1-10(9) Torr). The deactivation of the initial adduct, C2Cl3O2, is only significant at pressures higher than 1000 Torr. The three-member-ring reaction mechanism is always predominant over the OO bond cleavage.
The Journal of Physical Chemistry A 09/2006; 110(34):10336-44. · 2.95 Impact Factor
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ABSTRACT: The reaction of HO2 with C2H5O2 has been studied using the density functional theory (B3LYP) and the coupled-cluster theory [CCSD(T)]. The reaction proceeds on the triplet potential energy surface via hydrogen abstraction to form ethyl hydroperoxide and oxygen. On the singlet potential energy surface, the addition-elimination mechanism is revealed. Variational transition state theory is used to calculate the temperature-dependent rate constants in the range 200-1000 K. At low temperatures (e.g., below 300 K), the reaction takes place predominantly on the triplet surface. The calculated low-temperature rate constants are in good agreement with the experimental data. As the temperature increases, the singlet reaction mechanism plays more and more important role, with the formation of OH radical predominantly. The isotope effect of the reaction (DO2 + C2D5O2 vs HO2 + C2H5O2) is negligible. In addition, the triplet abstraction energetic routes for the reactions of HO2 with 11 alkylperoxy radicals (CnHmO2) are studied. It is shown that the room-temperature rate constants have good linear correlation with the activation energies for the hydrogen abstraction.
The Journal of Physical Chemistry A 01/2006; 109(49):11206-12. · 2.95 Impact Factor
