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  • DOI:10.1021/acs.jpca.0c00580
  • Corpus ID: 215792430
Reaction Between N2O5 and NH3 under Tropospheric Conditions: A Quantum Chemical and Chemical Kinetic Investigation.@article{Sarkar2020ReactionBN, title={Reaction Between N2O5 and NH3 under Tropospheric Conditions: A Quantum Chemical and Chemical Kinetic Investigation.}, author={Saptarshi Sarkar and Biman Bandyopadhyay}, journal={The journal of physical chemistry. A}, year={2020}, url={https://api.semanticscholar.org/CorpusID:215792430} }
  • Saptarshi SarkarBiman Bandyopadhyay
  • Published in Journal of Physical Chemistry… 16 April 2020
  • Chemistry, Environmental Science
TLDRGas phase reaction of N2O5 with NH3 under tropospheric conditions has been carried out employing quantum chemical calculations at CCSD(T)/CBS//MP2/aug-cc-pVTZ level of theory and the rate coefficient was found to show positive temperature dependence and its rate of change with temperature was finding to be very similar for all three methods.ExpandView on PubMeddoi.orgSave to LibrarySaveCreate AlertAlertCiteShare5 CitationsView All

5 Citations

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Photochemistry of NH2NO2 and implications for chemistry in the atmosphere.

    V. J. EspositoT. TrabelsiJ. S. FranciscoEnvironmental Science, ChemistryThe Journal of chemical physics
  • 2021
TLDRThe ground and first electronic excited states of NH2NO2 were characterized and its photochemistry was investigated using multireference and coupled cluster methods, showing non-planar and of singlet multiplicity in the ground state while exhibiting large out-of-plane rotation in the triplet first excited state.Expand
  • 1
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Ab Initio Chemical Kinetics for Oxidation of CH3OH by N2O4: Elucidation of the Mechanism for Major Product Formation and Its Relevancy to Tropospheric Chemistry

    Hue-Phuong TracMing-Chang LinEnvironmental Science, ChemistryThe journal of physical chemistry. A
  • 2024
Next to CH4, CH3OH is the most abundant C1 organics in the troposphere. The redox reaction of CH3OH with N2O4 had been shown experimentally to produce CH3ONO, instead of CH3ONO2. The mechanism for… Expand
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A Computational Study on the Redox Reactions of Ammonia and Methylamine with Nitrogen Tetroxide.

    H. TracTrinh Le HuyenM. LinChemistryThe journal of physical chemistry. A
  • 2020
TLDRThe redox reactions of NH3 and CH3NH2 with N2O4 (NTO) have been studied by ab initio molecular orbital calculations at the UCCSD(T)∥UB3LYP/6-311+G(3df,2p) level of theory and the mechanisms were found to be similar to the hydrolysis of NTO and the hypergolic initiation reaction of the NTO-N2H4 mixture.Expand
  • 5
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Theoretical investigation of the relative impacts of water and ammonia on the tropospheric conversion of N2O5 to HNO3.

    Saptarshi SarkarBiman BandyopadhyayEnvironmental Science, ChemistryPhysical chemistry chemical physics : PCCP
  • 2021
TLDRAnalysis of reaction of ammonia with N2O5 in the troposphere by electronic structure and chemical kinetic calculations reveals that ammonolysis has negligible practical atmospheric implication compared to hydrolysis, and relative rate studies suggest that the catalytic effect of both ammonia and water is negligibly small.Expand
  • 4
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Mechanistic insight into the competition between interfacial and bulk reactions in microdroplets through N2O5 ammonolysis and hydrolysis

    Ye-Guang FangBo Tang+6 authors Weihai FangEnvironmental Science, ChemistryNature Communications
  • 2024
Reactive uptake of dinitrogen pentaoxide (N2O5) into aqueous aerosols is a major loss channel for NOx in the troposphere; however, a quantitative understanding of the uptake mechanism is lacking.… Expand
  • 19
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49 References

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Toward elimination of discrepancies between theory and experiment: The gas-phase reaction of N2O5 with H2O

    A. VoegeleC. TautermannT. LoertingK. LiedlChemistry
  • 2003
New reaction mechanisms are presented and the corresponding reaction rate constants are calculated for the homogeneous gas-phase reaction N2O5 + nH2O ↔ 2HNO3 + (n − 1)H2O with n = 1,2,3 using ab… Expand
  • 25
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Aldehyde as a potential source of aminol in troposphere: Influence of water and formic acid catalysis on ammonolysis of formaldehyde

    Saptarshi SarkarMonuBiman BandyopadhyayEnvironmental Science, ChemistryAtmospheric Environment
  • 2019
  • 17
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Influence of Ammonia and Water on the Fate of Sulfur Trioxide in the Troposphere: Theoretical Investigation of Sulfamic Acid and Sulfuric Acid Formation Pathways.

    Saptarshi SarkarBinod Kumar OramBiman BandyopadhyayEnvironmental Science, ChemistryThe journal of physical chemistry. A
  • 2019
TLDRReaction of ammonia with SO3 as a potential source of sulfamic acid in the troposphere has been investigated by means of electronic structure and chemical kinetic calculations and results showed marked improvements.Expand
  • 43
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Strong Negative Temperature Dependence of the Simplest Criegee Intermediate CH2OO Reaction with Water Dimer.

    Mica C. SmithChun-Hung Chang+4 authors J. J. LinChemistryThe journal of physical chemistry letters
  • 2015
TLDRThe kinetics of the reaction of CH2OO with water vapor was measured directly with UV absorption at temperatures from 283 to 324 K, indicating water dimer participates in the reaction and temperature is important for determining the impact of Criegee intermediate reactions with water in the atmosphere.Expand
  • 90
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Kinetics of the CH3O2 + NO Reaction: Temperature Dependence of the Overall Rate Constant and an Improved Upper Limit for the CH3ONO2 Branching Channel

    Kurtis W. ScholtensB. Messerand Christopher D. CappaM. J. ElrodChemistry
  • 1999
The overall rate constant and an upper limit for the CH3ONO2 product channel for the CH3O2 + NO reaction have been measured using the turbulent flow technique with high-pressure chemical ionization… Expand
  • 39
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Pressure and Temperature Dependence of the Gas-Phase Reaction of SO3 with H2O and the Heterogeneous Reaction of SO3 with H2O/H2SO4 Surfaces

    J. JayneU. Pöschl+5 authors M. MolinaChemistry, Environmental Science
  • 1997
The gas-phase reaction of SO3 with H2O and the heterogeneous reaction of SO3 with H2O−H2SO4 surfaces have been studied in a fast flow reactor coupled to a chemical ionization mass spectrometer (CIMS)… Expand
  • 128
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Exploration of the atmospheric reactivity of N2O5 and HCl in small water clusters using electronic structure methods

    J. McnamaraI. H. HillierChemistry, Environmental Science
  • 2000
High level electronic structure calculations have been used to study the gas phase reactivity of N2O5 and HCl in small neutral water clusters containing one and two water molecules. The free energy… Expand
  • 20
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Computational study of the thermochemistry of N₂O₅ and the kinetics of the reaction N₂O₅ + H₂O → 2 HNO₃.

    I. AlecuP. MarshallChemistryThe journal of physical chemistry. A
  • 2014
The multistructural method for torsional anharmonicity (MS-T) is employed to compute anharmonic conformationally averaged partition functions which then serve as the basis for the calculation of… Expand
  • 18
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Ammonia Catalyzed Formation of Sulfuric Acid in Troposphere: The Curious Case of a Base Promoting Acid Rain.

    Biman BandyopadhyayPradeep KumarP. BiswasChemistry, Environmental ScienceThe journal of physical chemistry. A
  • 2017
TLDRIt is shown that hydrolysis of SO3 can be very efficiently catalyzed by ammonia, the most abundant basic component in Earth's atmosphere and could be the key factor in determining the rate of formation of sulfuric acid in troposphere.Expand
  • 65
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Effect of Ammonia and Formic Acid on the OH• + HCl Reaction in the Troposphere: Competition between Single and Double Hydrogen Atom Transfer Pathways.

    S. MallickSaptarshi SarkarBiman BandyopadhyayPradeep KumarChemistry, Environmental ScienceThe journal of physical chemistry. A
  • 2018
TLDRQuantum chemical calculations at QCISD and CCSD(T) levels of theory show that both NH3 and HCO2H catalyzed channels prefer a single hydrogen atom transfer path.Expand
  • 49
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