Nearly Equivalent Inter- and Intramolecular Hydrogen Bonding in 1,3,5-Triamino-2,4,6-trinitrobenzene at High Pressure

Manaa, M R; Fried, L E

doi:10.1021/jp205920n

Title: Nearly Equivalent Inter- and Intramolecular Hydrogen Bonding in 1,3,5-Triamino-2,4,6-trinitrobenzene at High Pressure

Authors:: Manaa, M R; Fried, L E

Publication Date:: Mon Oct 24 00:00:00 EDT 2011

Research Org.:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1226974

Report Number(s):: LLNL-JRNL-508473
Journal ID: ISSN 1932-7447

DOE Contract Number:: AC52-07NA27344

Resource Type:: Journal Article

Journal Name:: Journal of Physical Chemistry. C

Additional Journal Information:: Journal Volume: 116; Journal Issue: 3; Journal ID: ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats


                    Manaa, M R, and Fried, L E. Nearly Equivalent Inter- and Intramolecular Hydrogen Bonding in 1,3,5-Triamino-2,4,6-trinitrobenzene at High Pressure.  United States: N. p., 2011. 
        Web.  doi:10.1021/jp205920n.

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                    Manaa, M R, & Fried, L E. Nearly Equivalent Inter- and Intramolecular Hydrogen Bonding in 1,3,5-Triamino-2,4,6-trinitrobenzene at High Pressure.  United States.  https://doi.org/10.1021/jp205920n

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                    Manaa, M R, and Fried, L E. 2011.  
        "Nearly Equivalent Inter- and Intramolecular Hydrogen Bonding in 1,3,5-Triamino-2,4,6-trinitrobenzene at High Pressure".  United States.  https://doi.org/10.1021/jp205920n.  https://www.osti.gov/servlets/purl/1226974.

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@article{osti_1226974,

  title        = {Nearly Equivalent Inter- and Intramolecular Hydrogen Bonding in 1,3,5-Triamino-2,4,6-trinitrobenzene at High Pressure},

  author       = {Manaa, M R and Fried, L E},

  abstractNote = {},

  doi          = {10.1021/jp205920n},

  url          = {https://www.osti.gov/biblio/1226974},
  journal      = {Journal of Physical Chemistry. C},

  issn         = {1932-7447},

  number       = 3,

  volume       = 116,

  place        = {United States},

  year         = {Mon Oct 24 00:00:00 EDT 2011},

  month        = {Mon Oct 24 00:00:00 EDT 2011}

}

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Title: Nearly Equivalent Inter- and Intramolecular Hydrogen Bonding in 1,3,5-Triamino-2,4,6-trinitrobenzene at High Pressure

Citation Formats

Polymerization of Formic Acid under High Pressure journal, February 2005

New phases of hydrogen-bonded systems at extreme conditions journal, October 2007

Bonding in the Superionic Phase of Water journal, May 2005

First principles simulation of a superionic phase of hydrogen fluoride (HF) at high pressures and temperatures journal, July 2006

Dilution and polydispersity in branched polymers journal, January 1984

The crystal structure of 1,3,5-triamino-2,4,6-trinitrobenzene journal, May 1965

Recrystallization and solubility of 1,3,5-triamino-2,4,6-trinitrobenzene in dimethyl sulfoxide journal, April 1996

Growth of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) I. Anisotropic thermal expansion journal, March 1979

Internal Rotation in Energetic Systems: TATB journal, July 2001

Internal Rotation of Amino and Nitro Groups in TATB: MP2 Versus DFT (B3LYP) journal, September 2002

Ab initio based force field and molecular dynamics simulations of crystalline TATB journal, April 2004

Molecular interactions of TATB clusters journal, June 2003

Hydrostatic Compression Curve for Triamino-Trinitrobenzene Determined to 13.0 GPa with Powder X-Ray Diffraction journal, August 2008

High-pressure Raman scattering and inelastic neutron scattering studies of triaminotrinitrobenzene journal, November 1991

Single-pulse Raman scattering study of triaminotrinitrobenzene under shock compression journal, October 1988

High-Pressure Far- and Mid-Infrared Study of 1,3,5-Triamino-2,4,6-trinitrobenzene journal, August 2009

Ab Initio Study of Compressed 1,3,5,7-Tetranitro-1,3,5,7-tetraazacyclooctane (HMX), Cyclotrimethylenetrinitramine (RDX), 2,4,6,8,10,12-Hexanitrohexaazaisowurzitane (CL-20), 2,4,6-Trinitro-1,3,5-benzenetriamine (TATB), and Pentaerythritol Tetranitrate (PETN) journal, February 2007

High-pressure behavior of TATB crystal by density functional theory journal, July 2007

Theoretical Predictions of Energetic Molecular Crystals at Ambient and Hydrostatic Compression Conditions Using Dispersion Corrections to Conventional Density Functionals (DFT-D) journal, March 2010

Hydrostatic and uniaxial compression studies of 1,3,5-triamino- 2,4,6-trinitrobenzene using density functional theory with van der Waals correction journal, June 2010

Electronic structure of solid 1,3,5-triamino-2,4,6-trinitrobenzene under uniaxial compression: Possible role of pressure-induced metallization in energetic materials journal, June 2003

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] journal, February 1997

Electronic structure of solid nitromethane: Effects of high pressure and molecular vacancies journal, July 2002

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism journal, April 1990

An ab Initio Study of Solid Nitromethane, HMX, RDX, and CL20: Successes and Failures of DFT journal, September 2004

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Finite Elastic Strain of Cubic Crystals journal, June 1947

Hydrogen-Bond Acceptor Properties of Nitro-O Atoms: A Combined Crystallographic Database and Ab Initio Molecular Orbital Study journal, December 1997

Polymerization of Formic Acid under High Pressure
journal, February 2005

New phases of hydrogen-bonded systems at extreme conditions
journal, October 2007

Bonding in the Superionic Phase of Water
journal, May 2005

First principles simulation of a superionic phase of hydrogen fluoride (HF) at high pressures and temperatures
journal, July 2006

Dilution and polydispersity in branched polymers
journal, January 1984

The crystal structure of 1,3,5-triamino-2,4,6-trinitrobenzene
journal, May 1965

Recrystallization and solubility of 1,3,5-triamino-2,4,6-trinitrobenzene in dimethyl sulfoxide
journal, April 1996

Growth of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) I. Anisotropic thermal expansion
journal, March 1979

Internal Rotation in Energetic Systems: TATB
journal, July 2001

Internal Rotation of Amino and Nitro Groups in TATB: MP2 Versus DFT (B3LYP)
journal, September 2002

Ab initio based force field and molecular dynamics simulations of crystalline TATB
journal, April 2004

Molecular interactions of TATB clusters
journal, June 2003

Hydrostatic Compression Curve for Triamino-Trinitrobenzene Determined to 13.0 GPa with Powder X-Ray Diffraction
journal, August 2008

High-pressure Raman scattering and inelastic neutron scattering studies of triaminotrinitrobenzene
journal, November 1991

Single-pulse Raman scattering study of triaminotrinitrobenzene under shock compression
journal, October 1988

High-Pressure Far- and Mid-Infrared Study of 1,3,5-Triamino-2,4,6-trinitrobenzene
journal, August 2009

Ab Initio Study of Compressed 1,3,5,7-Tetranitro-1,3,5,7-tetraazacyclooctane (HMX), Cyclotrimethylenetrinitramine (RDX), 2,4,6,8,10,12-Hexanitrohexaazaisowurzitane (CL-20), 2,4,6-Trinitro-1,3,5-benzenetriamine (TATB), and Pentaerythritol Tetranitrate (PETN)
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journal, June 2003

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
journal, February 1997

Electronic structure of solid nitromethane: Effects of high pressure and molecular vacancies
journal, July 2002

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990

An ab Initio Study of Solid Nitromethane, HMX, RDX, and CL20: Successes and Failures of DFT
journal, September 2004

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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journal, June 1947

Hydrogen-Bond Acceptor Properties of Nitro-O Atoms: A Combined Crystallographic Database and Ab Initio Molecular Orbital Study
journal, December 1997