Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

Urea and urea nitrate decomposition pathways: a quantum chemistry study.

Igor V Tokmakov1, Saman Alavi, Donald L Thompson

  • 1Department of Chemistry, University of Missouri-Columbia, Columbia, Missouri 65211, USA.

The Journal of Physical Chemistry. A
|February 24, 2006
PubMed
Summary

The decomposition of urea nitrate primarily yields isocyanic acid (HNCO) and ammonia (NH3), catalyzed by nitric acid (HNO3). This pathway involves double proton transfer, leading to urea breakdown and consistent with experimental findings.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Porous solids for energy applications.

The Journal of chemical physics·2024
Same author

Unusual species of methane hydrate detected in nanoporous media using solid state 13C NMR.

The Journal of chemical physics·2024
Same author

Thermally Induced Phase Transition of Cubic Structure II Hydrate: Crystal Structures of Tetrahydropyran-CO<sub>2</sub> Binary Hydrate.

The journal of physical chemistry letters·2023
Same author

Molecular dynamics simulations of interfacial structure, dynamics, and interfacial tension of tetrabutylammonium bromide aqueous solution in the presence of methane and carbon dioxide.

The Journal of chemical physics·2022
Same author

Effect of the Prolactin Inhibitor Cabergoline and the Gonadotropin Releasing-Hormone Agonist Deslorelin in the Suppression of Plasma Prolactin Concentrations and Egg Laying in Quail (<i>Coturnix japonica</i>).

Journal of avian medicine and surgery·2022
Same author

Comment on "Cage occupancy of methane clathrate hydrates in the ternary H<sub>2</sub>O-NH<sub>3</sub>-CH<sub>4</sub> system" by C. Petuya, M. Choukroun, T. H. Vu, A. Desmedt, A. G. Davies, and C. Sotin, <i>Chem. Commun.</i>, 2020, <b>56</b>, 12391.

Chemical communications (Cambridge, England)·2022

Area of Science:

  • Computational Chemistry
  • Chemical Kinetics
  • Materials Science

Background:

  • Urea and urea nitrate are energetic materials with complex decomposition mechanisms.
  • Understanding the initial decomposition steps is crucial for predicting reactivity and safety.
  • Gas-phase decomposition pathways require detailed theoretical investigation.

Purpose of the Study:

  • To investigate the initial gas-phase decomposition pathways of urea and urea nitrate using electronic structure calculations.
  • To elucidate the role of nitric acid in the decomposition of urea nitrate.
  • To identify the primary decomposition products of urea nitrate.

Main Methods:

  • Performed electronic structure calculations at the G2M level with BSSE correction.
  • Investigated potential energy surfaces and reaction pathways.

Related Experiment Videos

  • Calculated binding energies and enthalpies of formation for urea-nitric acid complexes.

    • Main Results:

    • Isolated urea decomposes favorably to isocyanic acid (HNCO) and ammonia (NH3).
    • Urea nitrate exists as two isomeric acid-base complexes stabilized by hydrogen bonding.
    • Nitric acid catalyzes the decomposition of urea within urea nitrate via double proton transfer, yielding HNCO and NH3 as major initial products.

    Conclusions:

    • The HNO3-catalyzed breakdown of urea is the most favorable decomposition pathway for gaseous urea nitrate.
    • Major initial products include HNCO, NH3, and HNO3, along with their association products.
    • Theoretical predictions align with experimental observations from T-jump/FTIR spectroscopy.