Tetracyanomethane under Pressure: Extended CN Polymers from Precursors with Built-in sp3 Centers

Keefer, Derek W.; Gou, Huiyang; Wang, Qianqian; Purdy, Andrew; Epshteyn, Albert; Juhl, Stephen J.; Cody, George D.; Badding, John; Strobel, Timothy A.

doi:10.1021/acs.jpca.7b10729

Title: Tetracyanomethane under Pressure: Extended CN Polymers from Precursors with Built-in sp³ Centers

Abstract

Tetracyanomethane, C(CN)₄, is a tetrahedral molecule containing a central sp³ carbon that is coordinated by reactive nitrile groups that could potentially transform to an extended CN network with a significant fraction of sp³ carbon. High-purity C(CN)₄ was synthesized, and its physiochemical behavior was studied using in situ synchrotron angle-dispersive powder X-ray diffraction (PXRD) and Raman and infrared (IR) spectroscopies in a diamond anvil cell (DAC) up to 21 GPa. The pressure dependence of the fundamental vibrational modes associated with the molecular solid was determined, and some low-frequency Raman modes are reported for the first time. Crystalline molecular C(CN)₄ starts to polymerize above ~7 GPa and transforms into an interconnected disordered network, which is recoverable to ambient conditions. Lastly, the results demonstrate feasibility for the pressure-induced polymerization of molecules with premeditated functionality.

Authors:

Keefer, Derek W. ^[1]; Gou, Huiyang ^[2]; Wang, Qianqian ^[3];

^[4];

^[4]; Juhl, Stephen J. ^[1]; Cody, George D. ^[3];

^[1];

^[3]

Pennsylvania State Univ., University Park, PA (United States)
Carnegie Inst. of Washington, Washington, DC (United States); Center for High Pressure Science and Technology Advanced Research, Beijing (China)
Carnegie Inst. of Washington, Washington, DC (United States)
Naval Research Lab., Washington, D.C. (United States)

Publication Date:: Mon Feb 12 00:00:00 EST 2018

Research Org.:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1430339

Grant/Contract Number:: AC02-06CH11357; NA0001974

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

Additional Journal Information:: Journal Volume: 122; Journal Issue: 11; Journal ID: ISSN 1089-5639

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: ENGLISH

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; polymerization; carbon; lattices; materials; molecules

Citation Formats


                    Keefer, Derek W., Gou, Huiyang, Wang, Qianqian, Purdy, Andrew, Epshteyn, Albert, Juhl, Stephen J., Cody, George D., Badding, John, and Strobel, Timothy A. Tetracyanomethane under Pressure: Extended CN Polymers from Precursors with Built-in sp3 Centers.  United States: N. p., 2018. 
Web.  doi:10.1021/acs.jpca.7b10729.

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                    Keefer, Derek W., Gou, Huiyang, Wang, Qianqian, Purdy, Andrew, Epshteyn, Albert, Juhl, Stephen J., Cody, George D., Badding, John, & Strobel, Timothy A. Tetracyanomethane under Pressure: Extended CN Polymers from Precursors with Built-in sp3 Centers.  United States.  https://doi.org/10.1021/acs.jpca.7b10729

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                    Keefer, Derek W., Gou, Huiyang, Wang, Qianqian, Purdy, Andrew, Epshteyn, Albert, Juhl, Stephen J., Cody, George D., Badding, John, and Strobel, Timothy A. Mon .  
"Tetracyanomethane under Pressure: Extended CN Polymers from Precursors with Built-in sp3 Centers".  United States.  https://doi.org/10.1021/acs.jpca.7b10729.  https://www.osti.gov/servlets/purl/1430339.

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@article{osti_1430339,

  title        = {Tetracyanomethane under Pressure: Extended CN Polymers from Precursors with Built-in sp3 Centers},

  author       = {Keefer, Derek W. and Gou, Huiyang and Wang, Qianqian and Purdy, Andrew and Epshteyn, Albert and Juhl, Stephen J. and Cody, George D. and Badding, John and Strobel, Timothy A.},

  abstractNote = {Tetracyanomethane, C(CN)4, is a tetrahedral molecule containing a central sp3 carbon that is coordinated by reactive nitrile groups that could potentially transform to an extended CN network with a significant fraction of sp3 carbon. High-purity C(CN)4 was synthesized, and its physiochemical behavior was studied using in situ synchrotron angle-dispersive powder X-ray diffraction (PXRD) and Raman and infrared (IR) spectroscopies in a diamond anvil cell (DAC) up to 21 GPa. The pressure dependence of the fundamental vibrational modes associated with the molecular solid was determined, and some low-frequency Raman modes are reported for the first time. Crystalline molecular C(CN)4 starts to polymerize above ~7 GPa and transforms into an interconnected disordered network, which is recoverable to ambient conditions. Lastly, the results demonstrate feasibility for the pressure-induced polymerization of molecules with premeditated functionality.},

  doi          = {10.1021/acs.jpca.7b10729},

  journal      = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},

  number       = 11,

  volume       = 122,

  place        = {United States},

  year         = {Mon Feb 12 00:00:00 EST 2018},

  month        = {Mon Feb 12 00:00:00 EST 2018}

}

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Works referencing / citing this record:

From Molecules to Carbon Materials—High Pressure Induced Polymerization and Bonding Mechanisms of Unsaturated Compounds
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Title: Tetracyanomethane under Pressure: Extended CN Polymers from Precursors with Built-in sp3 Centers

Abstract

Citation Formats

Prediction of New Low Compressibility Solids journal, August 1989

Low-Compressibility Carbon Nitrides journal, January 1996

What are the possible structures for CNx compounds? The example of C3N journal, July 2000

Carbon nitride: Ab initio investigation of carbon-rich phases journal, November 2009

Cubic gauche-CN: A superhard metallic compound predicted via first-principles calculations journal, July 2010

The phase diagram and hardness of carbon nitrides journal, May 2015

g-C 3 N 4 and Others: Predicting New Nanoporous Carbon Nitride Planar Structures with Distinct Electronic Properties journal, August 2015

Cagelike Diamondoid Nitrogen at High Pressures journal, October 2012

Polymorphic phases of sp 3 -hybridized superhard CN journal, November 2012

Graphitic Carbon Nitride: Synthesis, Properties, and Applications in Catalysis journal, September 2014

Graphitic Carbon Nitride (g-C 3 N 4 )-Based Photocatalysts for Artificial Photosynthesis and Environmental Remediation: Are We a Step Closer To Achieving Sustainability? journal, May 2016

Structural and mechanical properties of carbon nitride CN x (0.2⩽ x ⩽0.35) films journal, January 1996

Role of nitrogen in the formation of hard and elastic CN x thin films by reactive magnetron sputtering journal, February 1999

Interpretation of x-ray photoelectron spectra of elastic amorphous carbon nitride thin films journal, May 1999

A comparative study of elastic recoil detection analysis (ERDA), electron energy loss spectroscopy (EELS) and X-ray photoelectron spectroscopy (XPS) for structural analysis of amorphous carbon nitride films journal, December 1998

Chemical bonding, structure, and hardness of carbon nitride thin films journal, September 2000

Hard and elastic amorphous carbon nitride thin films studied by 13 C nuclear magnetic resonance spectroscopy journal, October 2002

Chemical and phase transformations of cyanogen at high pressures journal, December 1986

Solid state polymerization of cyanoacetylene into conjugated linear chains under pressure journal, July 1989

Pressure-induced phase transition and polymerization of tetracyanoethylene (TCNE) journal, March 2013

Pressure-induced polymerization of P(CN)3 journal, May 2015

Polymerization of Acetonitrile via a Hydrogen Transfer Reaction from CH 3 to CN under Extreme Conditions journal, August 2016

From Linear Molecular Chains to Extended Polycyclic Networks: Polymerization of Dicyanoacetylene journal, August 2017

Synthesis of Ultra-incompressible sp 3 -Hybridized Carbon Nitride with 1:1 Stoichiometry journal, September 2016

Carbon nitride frameworks and dense crystalline polymorphs journal, September 2016

Darstellung und Eigenschaften von Tetracyanmethan journal, January 1969

High-pressure Raman study of one-dimensional crystals of the very polar molecule hydrogen cyanide journal, September 1990

Pressure-Induced Amorphization and Porosity Modification in a Metal−Organic Framework journal, December 2009

K 3 Fe(CN) 6 : Pressure-Induced Polymerization and Enhanced Conductivity journal, November 2013

High-Pressure Synthesis of sp 2 -Bonded Carbon Nitrides journal, January 1996

Polymerization of Tetracyanoethylene under Pressure journal, December 2012

Infrared study of phase transition and chemical reaction in tetracyanoethylene under high pressure journal, October 1992

Hydrogen Cyanide Stability and Heat of Polymerization. journal, July 1960

EXPGUI , a graphical user interface for GSAS journal, April 2001

The crystal structure of tetracyanomethane, C(CN) 4 journal, July 1974

EosFit7-GUI : a new graphical user interface for equation of state calculations, analyses and teaching journal, June 2016

Tetracyanomethane as a pseudo-(carbon tetrahalide) journal, September 1970

Infrared spectra, vibrational assignment, normal coordinate analysis and thermodynamic functions of tetracyanomethane journal, May 1973

Interpretation of infrared and Raman spectra of amorphous carbon nitrides journal, April 2003

Raman and infrared modes of hydrogenated amorphous carbon nitride journal, May 2001

From Molecules to Carbon Materials—High Pressure Induced Polymerization and Bonding Mechanisms of Unsaturated Compounds journal, September 2019

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Title: Tetracyanomethane under Pressure: Extended CN Polymers from Precursors with Built-in sp³ Centers

Prediction of New Low Compressibility Solids
journal, August 1989

Low-Compressibility Carbon Nitrides
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What are the possible structures for CNx compounds? The example of C3N
journal, July 2000

Carbon nitride: Ab initio investigation of carbon-rich phases
journal, November 2009

Cubic gauche-CN: A superhard metallic compound predicted via first-principles calculations
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The phase diagram and hardness of carbon nitrides
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journal, August 2015

Cagelike Diamondoid Nitrogen at High Pressures
journal, October 2012

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journal, November 2012

Graphitic Carbon Nitride: Synthesis, Properties, and Applications in Catalysis
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journal, May 2016

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journal, January 1996

Role of nitrogen in the formation of hard and elastic ${CN}_{x}$ thin films by reactive magnetron sputtering
journal, February 1999

Interpretation of x-ray photoelectron spectra of elastic amorphous carbon nitride thin films
journal, May 1999

A comparative study of elastic recoil detection analysis (ERDA), electron energy loss spectroscopy (EELS) and X-ray photoelectron spectroscopy (XPS) for structural analysis of amorphous carbon nitride films
journal, December 1998

Chemical bonding, structure, and hardness of carbon nitride thin films
journal, September 2000

Hard and elastic amorphous carbon nitride thin films studied by $^{13} C$ nuclear magnetic resonance spectroscopy
journal, October 2002

Chemical and phase transformations of cyanogen at high pressures
journal, December 1986

Solid state polymerization of cyanoacetylene into conjugated linear chains under pressure
journal, July 1989

Pressure-induced phase transition and polymerization of tetracyanoethylene (TCNE)
journal, March 2013

Pressure-induced polymerization of P(CN)3
journal, May 2015

Polymerization of Acetonitrile via a Hydrogen Transfer Reaction from CH ₃ to CN under Extreme Conditions
journal, August 2016

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journal, August 2017

Synthesis of Ultra-incompressible sp ³ -Hybridized Carbon Nitride with 1:1 Stoichiometry
journal, September 2016

Carbon nitride frameworks and dense crystalline polymorphs
journal, September 2016

Darstellung und Eigenschaften von Tetracyanmethan
journal, January 1969

High-pressure Raman study of one-dimensional crystals of the very polar molecule hydrogen cyanide
journal, September 1990

Pressure-Induced Amorphization and Porosity Modification in a Metal−Organic Framework
journal, December 2009

K ₃ Fe(CN) ₆ : Pressure-Induced Polymerization and Enhanced Conductivity
journal, November 2013

High-Pressure Synthesis of sp ² -Bonded Carbon Nitrides
journal, January 1996

Polymerization of Tetracyanoethylene under Pressure
journal, December 2012

Infrared study of phase transition and chemical reaction in tetracyanoethylene under high pressure
journal, October 1992

Hydrogen Cyanide Stability and Heat of Polymerization.
journal, July 1960

EXPGUI , a graphical user interface for GSAS
journal, April 2001

The crystal structure of tetracyanomethane, C(CN) ₄
journal, July 1974

EosFit7-GUI : a new graphical user interface for equation of state calculations, analyses and teaching
journal, June 2016

Tetracyanomethane as a pseudo-(carbon tetrahalide)
journal, September 1970

Infrared spectra, vibrational assignment, normal coordinate analysis and thermodynamic functions of tetracyanomethane
journal, May 1973

Interpretation of infrared and Raman spectra of amorphous carbon nitrides
journal, April 2003

Raman and infrared modes of hydrogenated amorphous carbon nitride
journal, May 2001

From Molecules to Carbon Materials—High Pressure Induced Polymerization and Bonding Mechanisms of Unsaturated Compounds
journal, September 2019

Pressure effect on the mechanical and electronic properties of orthorhombic-C20
journal, November 2018