Ab initio kinetics and thermal decomposition mechanism of mononitrobiuret and 1,5-dinitrobiuret

Sun, Hongyan; Vaghjiani, Ghanshyam L.

doi:10.1063/1.4921378

Title: Ab initio kinetics and thermal decomposition mechanism of mononitrobiuret and 1,5-dinitrobiuret

Journal Article · Tue May 26 00:00:00 EDT 2015 · The Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4921378· OSTI ID:1228310

^[1]; Vaghjiani, Ghanshyam L. ^[1]

Propellants Branch, Rocket Propulsion Division, Aerospace Systems Directorate, Air Force Research Laboratory, AFRL/RQRP, 10 E. Saturn Blvd., Edwards AFB, California 93524, USA

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1228310

Journal Information:: The Journal of Chemical Physics, Journal Name: The Journal of Chemical Physics Vol. 142 Journal Issue: 20; ISSN 0021-9606

Publisher:: American Institute of PhysicsCopyright Statement

Country of Publication:: United States

Language:: English

References (27)

Calculation of the Detonation Velocities and Detonation Pressures of Dinitrobiuret (DNB) and Diaminotetrazolium Nitrate (HDAT-NO3) Geith, Janna; Klapötke, Thomas M.; Weigand, Jan Propellants, Explosives, Pyrotechnics, Vol. 29, Issue 1 https://doi.org/10.1002/prep.200400030	journal	February 2004
Theoretical study of nitro-nitrite rearrangement of nitramide Saxon, Roberta P.; Yoshimine, Megumu The Journal of Physical Chemistry, Vol. 93, Issue 8 https://doi.org/10.1021/j100345a050	journal	April 1989
Tunnelling Corrections for Unsymmetrical Eckart Potential Energy Barriers Johnston, Harold S.; Heicklen, Julian The Journal of Physical Chemistry, Vol. 66, Issue 3 https://doi.org/10.1021/j100809a040	journal	March 1962
Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem Kruse, Holger; Goerigk, Lars; Grimme, Stefan The Journal of Organic Chemistry, Vol. 77, Issue 23 https://doi.org/10.1021/jo302156p	journal	November 2012
Direct Dynamics Simulation of the Activation and Dissociation of 1,5-Dinitrobiuret (HDNB) Sun, Rui; Siebert, Matthew R.; Xu, Lai The Journal of Physical Chemistry A, Vol. 118, Issue 12 https://doi.org/10.1021/jp5002622	journal	March 2014
An ab initio molecular orbital study of potential energy surface of the NH ₂ +NO ₂ reaction Mebel, A. M.; Hsu, C. ‐C.; Lin, M. C. The Journal of Chemical Physics, Vol. 103, Issue 13 https://doi.org/10.1063/1.470546	journal	October 1995
The crystal structure of biuret hydrate Hughes, E. W.; Yakel, H.; Freeman, H. C. Acta Crystallographica, Vol. 14, Issue 4 https://doi.org/10.1107/S0365110X61001194	journal	April 1961
Ab initio total atomization energies of small molecules — towards the basis set limit Martin, Jan M. L. Chemical Physics Letters, Vol. 259, Issue 5-6 https://doi.org/10.1016/0009-2614(96)00898-6	journal	September 1996
Modeling the Kinetics of Bimolecular Reactions Fernández-Ramos, Antonio; Miller, James A.; Klippenstein, Stephen J. Chemical Reviews, Vol. 106, Issue 11 https://doi.org/10.1021/cr050205w	journal	November 2006
From the Multiple-Well Master Equation to Phenomenological Rate Coefficients: Reactions on a C ₃ H ₄ Potential Energy Surface Miller, James A.; Klippenstein, Stephen J. The Journal of Physical Chemistry A, Vol. 107, Issue 15 https://doi.org/10.1021/jp0221082	journal	April 2003
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Dunning, Thom H. The Journal of Chemical Physics, Vol. 90, Issue 2 https://doi.org/10.1063/1.456153	journal	January 1989
Thermal Decomposition of 1,5-Dinitrobiuret (DNB): Direct Dynamics Trajectory Simulations and Statistical Modeling Liu, Jianbo; Chambreau, Steven D.; Vaghjiani, Ghanshyam L. The Journal of Physical Chemistry A, Vol. 115, Issue 28 https://doi.org/10.1021/jp203889v	journal	July 2011
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions Kendall, Rick A.; Dunning, Thom H.; Harrison, Robert J. The Journal of Chemical Physics, Vol. 96, Issue 9 https://doi.org/10.1063/1.462569	journal	May 1992
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals Zhao, Yan; Truhlar, Donald G. Theoretical Chemistry Accounts, Vol. 120, Issue 1-3 https://doi.org/10.1007/s00214-007-0310-x	journal	July 2007
Extended benchmark studies of coupled cluster theory through triple excitations Feller, David; Dixon, David A. The Journal of Chemical Physics, Vol. 115, Issue 8 https://doi.org/10.1063/1.1388045	journal	August 2001
Structure and energetic properties of 1,5-dinitrobiuret Suntsova, Marina A.; Marochkin, Ilya I.; Dorofeeva, Olga V. Structural Chemistry, Vol. 24, Issue 3 https://doi.org/10.1007/s11224-012-0176-y	journal	December 2012
Ab Initio Kinetics for the Decomposition of Hydroxybutyl and Butoxy Radicals of n -Butanol Zhang, Peng; Klippenstein, Stephen J.; Law, Chung K. The Journal of Physical Chemistry A, Vol. 117, Issue 9 https://doi.org/10.1021/jp400155z	journal	February 2013
Ab initio statistical thermodynamical models for the computation of third-law entropies East, Allan L. L.; Radom, Leo The Journal of Chemical Physics, Vol. 106, Issue 16 https://doi.org/10.1063/1.473958	journal	April 1997
Pyrolysis experiments and thermochemistry of mononitrobiuret (MNB) and 1,5-dinitrobiuret (DNB) Geith, Janna; Holl, Gerhard; Klapötke, Thomas M. Combustion and Flame, Vol. 139, Issue 4 https://doi.org/10.1016/j.combustflame.2004.09.008	journal	December 2004
Product Branching Ratios of the NH ₂ (X ² B ₁ ) + NO ₂ Reaction Lindholm, Ned; Hershberger, John F. The Journal of Physical Chemistry A, Vol. 101, Issue 27 https://doi.org/10.1021/jp970994o	journal	July 1997
Performance of M06, M06-2X, and M06-HF Density Functionals for Conformationally Flexible Anionic Clusters: M06 Functionals Perform Better than B3LYP for a Model System with Dispersion and Ionic Hydrogen-Bonding Interactions Walker, Martin; Harvey, Andrew J. A.; Sen, Ananya The Journal of Physical Chemistry A, Vol. 117, Issue 47 https://doi.org/10.1021/jp408166m	journal	November 2013
Gas-Phase Kinetics Study of Reaction of OH Radical with CH ₃ NHNH ₂ by Second-Order Multireference Perturbation Theory Sun, Hongyan; Zhang, Peng; Law, Chung K. The Journal of Physical Chemistry A, Vol. 116, Issue 21 https://doi.org/10.1021/jp3021529	journal	May 2012
Ueber Nitro- und Amidobiuret Thiele, Johannes; Uhlfelder, Emil Justus Liebig's Annalen der Chemie, Vol. 303, Issue 1 https://doi.org/10.1002/jlac.18983030107	journal	January 1898
Fitting of pressure-dependent kinetic rate data by master equation/inverse Laplace transform analysis Robertson, S. H.; Pilling, M. J.; Baulch, D. L. The Journal of Physical Chemistry, Vol. 99, Issue 36 https://doi.org/10.1021/j100036a020	journal	September 1995
Long-range transition state theory Georgievskii, Yuri; Klippenstein, Stephen J. The Journal of Chemical Physics, Vol. 122, Issue 19 https://doi.org/10.1063/1.1899603	journal	May 2005
Master Equation Methods in Gas Phase Chemical Kinetics Miller, James A.; Klippenstein, Stephen J. The Journal of Physical Chemistry A, Vol. 110, Issue 36 https://doi.org/10.1021/jp062693x	journal	September 2006
Rate Constant and Branching Fraction for the NH ₂ + NO ₂ Reaction Klippenstein, Stephen J.; Harding, Lawrence B.; Glarborg, Peter The Journal of Physical Chemistry A, Vol. 117, Issue 37 https://doi.org/10.1021/jp4068069	journal	September 2013

Similar Records

Ab initio kinetics and thermal decomposition mechanism of mononitrobiuret and 1,5-dinitrobiuret

Journal Article · Thu May 28 00:00:00 EDT 2015 · Journal of Chemical Physics · OSTI ID:1228310

Sun, Hongyan

Ab Initio Kinetics and Thermal Decomposition Mechanism of Mononitrobiuret and 1,5- Dinitrobiuret

Journal Article · Tue May 26 00:00:00 EDT 2015 · Journal of Chemical Physics, 142:204301 · OSTI ID:1228310

Sun, Hongyan; Vaghjiani, Ghanshyam G.

Combined Ab Initio, Kinetic Modeling, and Shock Tube Study of the Thermal Decomposition of Ethyl Formate

Journal Article · Wed Aug 23 00:00:00 EDT 2017 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory · OSTI ID:1228310

Ning, Hongbo; Wu, Junjun; Ma, Liuhao; +3 more

Title: Ab initio kinetics and thermal decomposition mechanism of mononitrobiuret and 1,5-dinitrobiuret

Citation Formats

References (27)

Similar Records

Related Subjects