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Title: Relatives of cyanomethylene: replacement of the divalent carbon by B − , N + , Al − , Si, P + , Ga − , Ge, and As +

Abstract

The lowest lying singlet and triplet states of nine relatives of cyanomethylene are studied with highly rigorous ab initio methods, and periodic trends in their electronic structures are analyzed.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
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  1. Center for Computational Quantum Chemistry, University of Georgia, Athens, USA
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1575951
Grant/Contract Number:  
SC0018412
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print) Journal Volume: 21 Journal Issue: 48; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Abbott, Boyi Z., Hoobler, Preston R., and Schaefer, Henry F. Relatives of cyanomethylene: replacement of the divalent carbon by B − , N + , Al − , Si, P + , Ga − , Ge, and As +. United Kingdom: N. p., 2019. Web. doi:10.1039/C9CP05777C.
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Abbott, Boyi Z., Hoobler, Preston R., & Schaefer, Henry F. Relatives of cyanomethylene: replacement of the divalent carbon by B − , N + , Al − , Si, P + , Ga − , Ge, and As +. United Kingdom. doi:10.1039/C9CP05777C.
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Abbott, Boyi Z., Hoobler, Preston R., and Schaefer, Henry F. Wed . "Relatives of cyanomethylene: replacement of the divalent carbon by B − , N + , Al − , Si, P + , Ga − , Ge, and As +". United Kingdom. doi:10.1039/C9CP05777C.
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@article{osti_1575951,
title = {Relatives of cyanomethylene: replacement of the divalent carbon by B − , N + , Al − , Si, P + , Ga − , Ge, and As +},
author = {Abbott, Boyi Z. and Hoobler, Preston R. and Schaefer, Henry F.},
abstractNote = {The lowest lying singlet and triplet states of nine relatives of cyanomethylene are studied with highly rigorous ab initio methods, and periodic trends in their electronic structures are analyzed.},
doi = {10.1039/C9CP05777C},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 48,
volume = 21,
place = {United Kingdom},
year = {2019},
month = {12}
}
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DOI: 10.1039/C9CP05777C
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Works referenced in this record:

Coupled-cluster calculations of C2H2Si and CNHSi structural isomers
journal, June 2009

  • Thorwirth, Sven; Harding, Michael E.
  • The Journal of Chemical Physics, Vol. 130, Issue 21
  • DOI: 10.1063/1.3142702

The Formation of Interstellar C 2 N Isomers in Circumstellar Envelopes of Carbon Stars: An Ab Initio Study
journal, January 2002

  • Mebel, A. M.; Kaiser, R. I.
  • The Astrophysical Journal, Vol. 564, Issue 2
  • DOI: 10.1086/324334

Quasi-linearity in HCCN: effects of the v2 fundamental
journal, June 1995

Cyanocarbene HCCN, Isocyanocarbene HCNC, Iminovinylidene HNCC, and Their Ionic Counterparts: A Combined Experimental and Theoretical Study
journal, October 1995

  • Goldberg, Norman; Fiedler, Andreas; Schwarz, Helmut
  • The Journal of Physical Chemistry, Vol. 99, Issue 42
  • DOI: 10.1021/j100042a002

Theoretical mechanistic study on the reaction of CN radical with HNCN
journal, January 2011

  • Wu, Nan-Nan; He, Chao-Zheng; Duan, Xue-Mei
  • Journal of Computational Chemistry, Vol. 32, Issue 7
  • DOI: 10.1002/jcc.21736

Germylenes and stannylenes
journal, May 1991

Singlet and triplet states in the reactions of nitrenium ions
journal, August 1999

Reprint of: A fifth-order perturbation comparison of electron correlation theories
journal, December 2013

Reaction of Cyanomethylene with Nitric Oxide and Oxygen at 298 K:  HCCN + NO, O 2
journal, January 1997

  • Adamson, J. D.; DeSain, J. D.; Curl, R. F.
  • The Journal of Physical Chemistry A, Vol. 101, Issue 5
  • DOI: 10.1021/jp962686g

A CASSCF/CASPT2 study on the low-lying excited states of HSiCN, HSiNC and their ions
journal, May 2009

  • Zhao, Zeng-Xia; Hou, Chun-Yuan; Shu, Xin
  • Theoretical Chemistry Accounts, Vol. 124, Issue 1-2
  • DOI: 10.1007/s00214-009-0585-1

Electron Paramagnetic Resonance of Triplet Alternant Methylenes. Propargylene and Homologs
journal, July 1965

  • Bernheim, R. A.; Kempf, R. J.; Gramas, J. V.
  • The Journal of Chemical Physics, Vol. 43, Issue 1
  • DOI: 10.1063/1.1696454

Absolute Heat of Formation and Singlet−Triplet Splitting for HCCN
journal, February 2002

  • Poutsma, John C.; Upshaw, Stephanie D.; Squires, Robert R.
  • The Journal of Physical Chemistry A, Vol. 106, Issue 6
  • DOI: 10.1021/jp013653q

Synthesis, structure and reaction chemistry of a nucleophilic aluminyl anion
journal, April 2018

Carbenes and Nitrenes: Recent Developments in Fundamental Chemistry
journal, August 2018

The Ionization Energies and Simulated Photoelectron Spectra of hpcn and hncp
journal, January 2010

  • Betterton, Sharon A.; Berka, Adrienne S.; Fleming, Patrick E.
  • Journal of Theoretical and Computational Chemistry, Vol. 09, Issue supp01
  • DOI: 10.1142/S0219633610004524

Geometries and stabilities of various conformers of cyanomethylene and other HC2N isomers
journal, January 1993

Reactions of Bivalent Carbon Compounds. Reactivities in Olefin-Dibromocarbene Reactions
journal, October 1956

  • Skell, Philip S.; Garner, Albert Y.
  • Journal of the American Chemical Society, Vol. 78, Issue 20
  • DOI: 10.1021/ja01601a073

In search of triplet ground state GeCNX germylenes (X=H, F, Cl, and Br): An ab initio and DFT study
journal, November 2005

Stable Carbenes
journal, January 2000

  • Bourissou, Didier; Guerret, Olivier; Gabbaï, François P.
  • Chemical Reviews, Vol. 100, Issue 1
  • DOI: 10.1021/cr940472u

Microwave spectroscopy of isotopically substituted HCCN and its molecular structure
journal, October 1990

Effects of electron correlation on the geometrical structure of cyanomethylene
journal, February 1979

  • Zandler, Melvin E.; Goddard, John D.; Schaefer, Henry F.
  • Journal of the American Chemical Society, Vol. 101, Issue 5
  • DOI: 10.1021/ja00499a002

Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
journal, January 1993

  • Woon, David E.; Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 98, Issue 2
  • DOI: 10.1063/1.464303

A theoretical study of the SiCNH isomers
journal, June 2005

Molecular orbital theory of the electronic structure of organic compounds. V. Molecular theory of bond separation
journal, August 1970

  • Hehre, Warren J.; Ditchfield, R.; Radom, L.
  • Journal of the American Chemical Society, Vol. 92, Issue 16
  • DOI: 10.1021/ja00719a006

Cyanocarbene, Isocyanocarbene, and Azacyclopropenylidene: A Matrix-Spectroscopic Study
journal, October 1998

Systematically Convergent Correlation Consistent Basis Sets for Molecular Core−Valence Correlation Effects:  The Third-Row Atoms Gallium through Krypton †
journal, November 2007

  • DeYonker, Nathan J.; Peterson, Kirk A.; Wilson, Angela K.
  • The Journal of Physical Chemistry A, Vol. 111, Issue 44
  • DOI: 10.1021/jp0747757

Theoretical Study on Reaction Mechanisms and Kinetics of Cyanomidyl Radical with NO
journal, April 2010

  • Jian, Ruei-Ching; Tsai, Chiitang; Hsu, Ling-Chieh
  • The Journal of Physical Chemistry A, Vol. 114, Issue 13
  • DOI: 10.1021/jp9104823

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
journal, September 2014

Complexes of borane(1) [BH] and HBCN-, HBCO, HBCF+: a calculational and conceptual study
journal, September 1996

Why CCSD(T) works: a different perspective
journal, December 1997

Relativistic Effects in Chemistry: More Common Than You Thought
journal, May 2012

Theoretical study on HNC(1Σ) production from the <mml:math altimg="si2.gif" display="inline" overflow="scroll" xmlns:xocs="http://www.elsevier.com/xml/xocs/dtd" xmlns:xs="http://www.w3.org/2001/XMLSchema" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://www.elsevier.com/xml/ja/dtd" xmlns:ja="http://www.elsevier.com/xml/ja/dtd" xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:tb="http://www.elsevier.com/xml/common/table/dtd" xmlns:sb="http://www.elsevier.com/xml/common/struct-bib/dtd" xmlns:ce="http://www.elsevier.com/xml/common/dtd" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:cals="http://www.elsevier.com/xml/common/cals/dtd"><mml:mrow><mml:msub><mml:mrow><mml:mtext>C</mml:mtext></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:msup><mml:mrow><mml:mtext>X</mml:mtext></mml:mrow><mml:mrow><mml:mn>1</mml:mn></mml:mrow></mml:msup><mml:msubsup><mml:mrow><mml:mi mathvariant="normal">Σ</mml:mi></mml:mrow><mml:mrow><mml:mtext>g</mml:mtext></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msubsup><mml:mo stretchy="false">)</mml:mo><mml:mo>+</mml:mo><mml:mtext>NH</mml:mtext><mml:mo stretchy="false">(</mml:mo><mml:msup><mml:mrow><mml:mtext>X</mml:mtext></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msup><mml:msup><mml:mrow><mml:mi mathvariant="normal">Σ</mml:mi></mml:mrow><mml:mrow><mml:mo>-</mml:mo></mml:mrow></mml:msup><mml:mo stretchy="false">)</mml:mo></mml:mrow></mml:math> reaction
journal, October 2006

Non-iterative fifth-order triple and quadruple excitation energy corrections in correlated methods
journal, February 1990

Definitive Ab Initio Studies of Model SN2 Reactions CH3X+F (X=F, Cl, CN, OH, SH, NH2, PH2)
journal, May 2003

  • Gonzales, Jason M.; Pak, Chaeho; Cox, R. Sidney
  • Chemistry - A European Journal, Vol. 9, Issue 10
  • DOI: 10.1002/chem.200204408

Spectroscopic Evidence for Aminomethylene (H−C̈−NH 2 )-The Simplest Amino Carbene
journal, March 2018

  • Eckhardt, André K.; Schreiner, Peter R.
  • Angewandte Chemie International Edition, Vol. 57, Issue 19
  • DOI: 10.1002/anie.201800679

New theoretical evidence for the nonlinearity of the triplet ground state of methylene
journal, August 1970

  • Bender, Charles F.; Schaefer, Henry F.
  • Journal of the American Chemical Society, Vol. 92, Issue 16
  • DOI: 10.1021/ja00719a039

Carbenes and nitrenes. An overview
journal, February 2013

  • Shainyan, Bagrat A.; Kuzmin, Anton V.; Moskalik, Mikhail Yu.
  • Computational and Theoretical Chemistry, Vol. 1006
  • DOI: 10.1016/j.comptc.2012.11.025

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988

Ab Initio Heat of Formation and Singlet−Triplet Splitting for Cyanocarbene (HCCN) and Isocyanocarbene (HCNC)
journal, June 2003

  • Koput, Jacek
  • The Journal of Physical Chemistry A, Vol. 107, Issue 23
  • DOI: 10.1021/jp027774h

The heat of formation of NCO
journal, September 1993

  • East, Allan L. L.; Allen, Wesley D.
  • The Journal of Chemical Physics, Vol. 99, Issue 6
  • DOI: 10.1063/1.466062

The Physics and Chemistry of Small Translucent Molecular Clouds. VIII. HCN and HNC
journal, July 1997

  • Turner, B. E.; Pirogov, L.; Minh, Y. C.
  • The Astrophysical Journal, Vol. 483, Issue 1
  • DOI: 10.1086/304228

Methylene: A Paradigm for Computational Quantum Chemistry
journal, March 1986

A Computational Investigation of HCN2+ Isomeric Structures: Implications for the Chemistry of Titan's Atmosphere
journal, September 2004

  • Antoniotti, Paola; Borocci, Stefano; Bronzolino, Nicoletta
  • ChemPhysChem, Vol. 5, Issue 9
  • DOI: 10.1002/cphc.200400028

EPR of CH2: a substiantially bent and partially rotating ground state triplet
journal, November 1970

An ab initio study of the molecular structure and vibration-rotation spectrum of the triplet radical HCCN
journal, January 1988

  • Malmquist, Per -�ke; Lindh, Roland; Roos, Bj�rn O.
  • Theoretica Chimica Acta, Vol. 73, Issue 2-3
  • DOI: 10.1007/BF00528202

Dicyanogermylenes: A Tale of Isomers and Interconversions
journal, November 2012

  • Bundhun, Ashwini; Abdallah, Hassan H.; Ramasami, Ponnadurai
  • Inorganic Chemistry, Vol. 51, Issue 22
  • DOI: 10.1021/ic301225w

Reactions of Laser-Ablated Boron Atoms with HCN during Condensation in Argon. A Comparison of Matrix Infrared and DFT, CCSD(T), and CASSCF Frequencies of BNC, BCN, HBNC, and HBCN
journal, September 1997

  • Lanzisera, Dominick V.; Andrews, Lester; Taylor, Peter R.
  • The Journal of Physical Chemistry A, Vol. 101, Issue 38
  • DOI: 10.1021/jp971116t

Astonomical and laboratory detection of the SiC radical
journal, June 1989

  • Cernicharo, J.; Gottlieb, C. A.; Guelin, M.
  • The Astrophysical Journal, Vol. 341
  • DOI: 10.1086/185449

Synthesis and Structure of a Carbene-Stabilized π-Boryl Anion
journal, February 2010

  • Braunschweig, Holger; Chiu, Ching-Wen; Radacki, Krzysztof
  • Angewandte Chemie International Edition, Vol. 49, Issue 11
  • DOI: 10.1002/anie.200906884

Photoelectron spectroscopy of HCCN− and HCNC− reveals the quasilinear triplet carbenes, HCCN and HCNC
journal, September 2002

  • Nimlos, Mark R.; Davico, Gustavo; Geise, C. Michael
  • The Journal of Chemical Physics, Vol. 117, Issue 9
  • DOI: 10.1063/1.1496473

Matrix isolation spectroscopic study of the free radical HCCN
journal, May 1977

  • Dendramis, A.; Leroi, G. E.
  • The Journal of Chemical Physics, Vol. 66, Issue 10
  • DOI: 10.1063/1.433724

The ν1 fundamental of HCCN: evidence for quasilinearity
journal, May 1993

Theoretical study of stable silylenes and germylenes
journal, July 1994

  • Heinemann, Christoph; Herrmann, Wolfgang A.; Thiel, Walter
  • Journal of Organometallic Chemistry, Vol. 475, Issue 1-2
  • DOI: 10.1016/0022-328X(94)84009-1

Six-Dimensional Potential Energy Surface and Rovibrational Energies of the HCCN Radical in the Ground Electronic State †
journal, April 2006

  • Mladenović, Mirjana; Botschwina, Peter; Puzzarini, Cristina
  • The Journal of Physical Chemistry A, Vol. 110, Issue 16
  • DOI: 10.1021/jp056743u

Electron Binding Capabilities of Some Silylenes Having Small Singlet−Triplet Splittings or Triplet Ground States
journal, January 2007

  • Kalcher, Josef; Skurski, Piotr; Simons, Jack
  • The Journal of Physical Chemistry A, Vol. 111, Issue 2
  • DOI: 10.1021/jp066551e

A DFT study of the hyperfine coupling constants of triplet carbenes and biradicals
journal, July 2005

HNNC Radical and Its Role in the CH + N 2 Reaction †
journal, July 2007

  • Berman, Michael R.; Tsuchiya, Takashi; Gregušová, Adriana
  • The Journal of Physical Chemistry A, Vol. 111, Issue 29
  • DOI: 10.1021/jp0723618

Computational Study on Reaction Mechanisms and Kinetics of RNCN (R = H, F, Cl, Br, CH 3 ) Radicals with NO
journal, March 2012

  • Chen, Hui-Lung; Wu, Sheng-ke; Lu, Yu-Huan
  • The Journal of Physical Chemistry A, Vol. 116, Issue 12
  • DOI: 10.1021/jp3000224

Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton
journal, April 1999

  • Wilson, Angela K.; Woon, David E.; Peterson, Kirk A.
  • The Journal of Chemical Physics, Vol. 110, Issue 16
  • DOI: 10.1063/1.478678

Infrared Spectroscopy of Prereactive Aluminum−, Gallium−, and Indium−HCN Entrance Channel Complexes Solvated in Helium Nanodroplets †
journal, December 2007

  • Merritt, Jeremy M.; Douberly, Gary E.; Stiles, Paul L.
  • The Journal of Physical Chemistry A, Vol. 111, Issue 49
  • DOI: 10.1021/jp074981e

Equilibrium geometry of the HCCN triplet ground state: Carbene or allene? An open‐shell coupled cluster study including connected triple excitations
journal, March 1992

  • Seidl, Edward T.; Schaefer, Henry F.
  • The Journal of Chemical Physics, Vol. 96, Issue 6
  • DOI: 10.1063/1.462836

An ab initio and DFT comparative study of electronic effects on spin multiplicities and structures of X–C2N carbenes
journal, September 2005

A multiconfiguration self‐consistent‐field (MCSCF) study of the bent and linear conformations of HCCN
journal, June 1987

  • Rice, Julia E.; Schaefer, Henry F.
  • The Journal of Chemical Physics, Vol. 86, Issue 12
  • DOI: 10.1063/1.452354

High-resolution infrared spectroscopic determination of the nν5±n vibrational energies of HCCN and DCCN
journal, November 2001

  • Hung, P. Y.; Sun, F.; Hunt, N. T.
  • The Journal of Chemical Physics, Vol. 115, Issue 20
  • DOI: 10.1063/1.1413981

Accurate ab initio quartic force fields of cyclic and bent HC 2 N isomers
journal, December 2011

  • Inostroza, Natalia; Huang, Xinchuan; Lee, Timothy J.
  • The Journal of Chemical Physics, Vol. 135, Issue 24
  • DOI: 10.1063/1.3671389

Detection of the SiNC radical in IRC+10216
journal, October 2004

Theoretical Studies on Low-Lying Electronic States of Cyanocarbene HCCN and Its Ionic States
journal, November 2008

  • Zhao, Zeng-Xia; Zhang, Hong-Xing; Sun, Chia-Chung
  • The Journal of Physical Chemistry A, Vol. 112, Issue 47
  • DOI: 10.1021/jp8070663

Vibrational frequencies of the cyanocarbene (HCCN) molecule. A near degeneracy between bent cyanocarbene and linear allene-related geometries
journal, June 1983

  • Kim, Kwang S.; Schaefer, Henry F.; Radom, Leo
  • Journal of the American Chemical Society, Vol. 105, Issue 13
  • DOI: 10.1021/ja00351a004

Reaction Between CH2 and HCCN: A Theoretical Approach to Acrylonitrile Formation in the Interstellar Medium
journal, April 2014

  • Shivani, ; Misra, Alka; Tandon, Poonam
  • Origins of Life and Evolution of Biospheres, Vol. 44, Issue 2
  • DOI: 10.1007/s11084-014-9373-6

In pursuit of the ab initio limit for conformational energy prototypes
journal, June 1998

  • Császár, Attila G.; Allen, Wesley D.; Schaefer, Henry F.
  • The Journal of Chemical Physics, Vol. 108, Issue 23
  • DOI: 10.1063/1.476449

Stability ladder of various HC 2 N conformers and their excitation energies
journal, September 1993

  • Aoki, Kozo; Ikuta, Shigeru; Nomura, Okio
  • The Journal of Chemical Physics, Vol. 99, Issue 5
  • DOI: 10.1063/1.466127

Quantum Chemical Prediction of Pathways and Rate Constants for Reaction of Cyanomethylene Radical with NO
journal, February 2011

  • Chen, Hui-Lung; Chao, Wan-Chun
  • The Journal of Physical Chemistry A, Vol. 115, Issue 6
  • DOI: 10.1021/jp111136b

C4H2, HC3N and C2N2 in Titan's atmosphere
journal, August 1981

  • Kunde, V. G.; Aikin, A. C.; Hanel, R. A.
  • Nature, Vol. 292, Issue 5825
  • DOI: 10.1038/292686a0

Ab initio study of the C+HNC, N+C2H, H+C2N and H+CNC reactions
journal, August 2015

The microwave spectrum of a triplet carbene: HCCN in the X   3 Σ − state
journal, February 1984

  • Saito, Shuji; Endo, Yasuki; Hirota, Eizi
  • The Journal of Chemical Physics, Vol. 80, Issue 4
  • DOI: 10.1063/1.446879

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

  • Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 90, Issue 2
  • DOI: 10.1063/1.456153

Comparative chemistry of diffuse clouds: II. CN, HCN, HNC, CH
journal, May 2001

Stable Heavier Carbene Analogues
journal, August 2009

  • Mizuhata, Yoshiyuki; Sasamori, Takahiro; Tokitoh, Norihiro
  • Chemical Reviews, Vol. 109, Issue 8
  • DOI: 10.1021/cr900093s

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
journal, May 1992

  • Kendall, Rick A.; Dunning, Thom H.; Harrison, Robert J.
  • The Journal of Chemical Physics, Vol. 96, Issue 9
  • DOI: 10.1063/1.462569

A Germanium Isocyanide Complex Featuring (n → π*) Back-Bonding and Its Conversion to a Hydride/Cyanide Product via C–H Bond Activation under Mild Conditions
journal, February 2012

  • Brown, Zachary D.; Vasko, Petra; Fettinger, James C.
  • Journal of the American Chemical Society, Vol. 134, Issue 9
  • DOI: 10.1021/ja211874u

High-Resolution Spectroscopic Measurements of the ν5 Bending Vibration–Rotation Band of HCCN in its X̃3Σ− State at 129 cm−1
journal, October 2001

  • Allen, Michael D.; Evenson, Kenneth M.; Brown, John M.
  • Journal of Molecular Spectroscopy, Vol. 209, Issue 2
  • DOI: 10.1006/jmsp.2001.8387

Nitrenium ions: structure and reactivity
journal, May 2008

A theoretical survey of unsaturated or multiply bonded and divalent silicon compounds. Comparison with carbon analogs
journal, January 1986

  • Luke, B. T.; Pople, J. A.; Krogh-Jespersen, M. B.
  • Journal of the American Chemical Society, Vol. 108, Issue 2
  • DOI: 10.1021/ja00262a014

Electronic spectroscopy of the HCCN radical
journal, April 2013

  • Nakajima, Masakazu; Toyoshima, Hitomi; Sato, Shigenori
  • The Journal of Chemical Physics, Vol. 138, Issue 16
  • DOI: 10.1063/1.4802003

An overview of N-heterocyclic carbenes
journal, June 2014

  • Hopkinson, Matthew N.; Richter, Christian; Schedler, Michael
  • Nature, Vol. 510, Issue 7506, p. 485-496
  • DOI: 10.1038/nature13384

A theoretical survey of singly bonded silicon compounds. Comparison of the structures and bond energies of silyl and methyl derivatives
journal, January 1986

  • Luke, B. T.; Pople, J. A.; Krogh-Jespersen, M. B.
  • Journal of the American Chemical Society, Vol. 108, Issue 2
  • DOI: 10.1021/ja00262a013

Abundances of HCN and HNC in Dark Cloud Cores
journal, August 1998

  • Hirota, Tomoya; Yamamoto, Satoshi; Mikami, Hitomi
  • The Astrophysical Journal, Vol. 503, Issue 2
  • DOI: 10.1086/306032

The energetics and structural properties of diazomethyl (HCNN) and cyanomidyl (HNCN) radicals and their related cations and anions from ab initio calculations
journal, February 2005

  • Puzzarini, Cristina; Gambi, Alberto
  • The Journal of Chemical Physics, Vol. 122, Issue 6
  • DOI: 10.1063/1.1844314

An Anionic Aluminium Nucleophile
journal, June 2018

  • Hinz, Alexander; Breher, Frank
  • Angewandte Chemie International Edition, Vol. 57, Issue 29
  • DOI: 10.1002/anie.201804930

Dicoordinate boron and phosphorus. HBCN − and HPCN − case study : Dicoordinate Boron and Phosphorus
journal, January 2001

  • Liebman, Joel F.; Černušák, Ivan; Miková, Andrea
  • International Journal of Quantum Chemistry, Vol. 84, Issue 1
  • DOI: 10.1002/qua.1316

Sources of error in electronic structure calculations on small chemical systems
journal, February 2006

  • Feller, David; Peterson, Kirk A.; Crawford, T. Daniel
  • The Journal of Chemical Physics, Vol. 124, Issue 5
  • DOI: 10.1063/1.2137323

Matrix-isolation study of the thermal decomposition of pyridine
journal, January 1991

  • Morris, Vernon R.; Bhatia, Subhash C.; Stelson, Arthur W.
  • Energy & Fuels, Vol. 5, Issue 1
  • DOI: 10.1021/ef00025a022

Equilibrium Structure and HCC Bending Potential Energy Function of 3 A ‘ ‘ HCCN
journal, June 2002

  • Koput, Jacek
  • The Journal of Physical Chemistry A, Vol. 106, Issue 25
  • DOI: 10.1021/jp0256544

Theoretical study on germanium cyanide radical GeCN and its ions
journal, May 2005

  • Wang, Qiang; Ding, Yi-hong; Sun, Chia-chung
  • The Journal of Chemical Physics, Vol. 122, Issue 20
  • DOI: 10.1063/1.1900083

A theoretical study of linear germacyanogen isomers
journal, October 2002

Heteroarylcarbenes
journal, June 2013

The ν1 + ν5 Band of HCCN: Determination of the ν5 Vibrational Energy
journal, December 1999

  • Han, Jia-xiang; Hung, P. Y.; DeSain, John
  • Journal of Molecular Spectroscopy, Vol. 198, Issue 2
  • DOI: 10.1006/jmsp.1999.7965

Paramagnetic Resonance of Triplet Cyanomethylene
journal, August 1964

  • Bernheim, R. A.; Kempf, R. J.; Humer, P. W.
  • The Journal of Chemical Physics, Vol. 41, Issue 4
  • DOI: 10.1063/1.1726021

Mesitylpseudohalogermanes Mes2Ge(CN)2 and Mes3GeX (X=CN, NCS, N3, NCO and OH; Mes=2,4,6-trimethylphenyl): syntheses, crystal and molecular structures
journal, April 2000

Gaussian basis sets for use in correlated molecular calculations. V. Core‐valence basis sets for boron through neon
journal, September 1995

  • Woon, David E.; Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 103, Issue 11
  • DOI: 10.1063/1.470645

Silylenes and germylenes: The activation of H–H bond in hydrogen molecule
journal, July 2009

Diatomic radical-molecule reactions HCCN ( 3A′′)+ O 2 ( $^{\sf 3}{\sf \sum}_{\sf g}^{\sf -}$ ): mechanistic study
journal, May 2008

Ab initio molecular dynamics simulation on SiN+CH and SiC+NH reactions
journal, January 2011

ν1 and ν1+ν5 of DCCN: Determination of the ν5 energy and the quasilinearity of DCCN
journal, November 1998

  • Sun, Fuge; Kosterev, Anatoliy; Scott, Graham
  • The Journal of Chemical Physics, Vol. 109, Issue 20
  • DOI: 10.1063/1.477556

The interstellar gas-phase chemistry of HCN and HNC
journal, July 2014

  • Loison, Jean-Christophe; Wakelam, Valentine; Hickson, Kevin M.
  • Monthly Notices of the Royal Astronomical Society, Vol. 443, Issue 1
  • DOI: 10.1093/mnras/stu1089

Laboratory Detection of HS[CLC]i[/CLC]CN and HS[CLC]i[/CLC]NC
journal, September 2002

  • Sanz, M. Eugenia; McCarthy, Michael C.; Thaddeus, Patrick
  • The Astrophysical Journal, Vol. 577, Issue 1
  • DOI: 10.1086/344083

Potential energy surface study of [H,Si,C,N] and its ions
journal, April 2006

Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited
journal, December 2002

  • Peterson, Kirk A.; Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 117, Issue 23
  • DOI: 10.1063/1.1520138

Fourier‐transform microwave spectroscopy of the HCCN radical. Determination of the hyperfine coupling constants
journal, May 1993

  • Endo, Yasuki; Ohshima, Yasuhiro
  • The Journal of Chemical Physics, Vol. 98, Issue 9
  • DOI: 10.1063/1.464804

Carbenes: Synthesis, properties, and organometallic chemistry
journal, April 2009

  • de Frémont, Pierre; Marion, Nicolas; Nolan, Steven P.
  • Coordination Chemistry Reviews, Vol. 253, Issue 7-8
  • DOI: 10.1016/j.ccr.2008.05.018

A Study of the Physics and Chemistry of TMC‐1
journal, September 1997

  • Pratap, P.; Dickens, J. E.; Snell, R. L.
  • The Astrophysical Journal, Vol. 486, Issue 2
  • DOI: 10.1086/304553

Singlet-triplet energy separation, Walsh-Mulliken diagrams, and singlet d-polarization effects in methylene
journal, October 1972

  • Bender, Charles F.; Schaefer, Henry F.; Franceschetti, Donald R.
  • Journal of the American Chemical Society, Vol. 94, Issue 20
  • DOI: 10.1021/ja00775a004

Valence shell threshold photoelectron spectroscopy of the CH x CN ( x = 0-2) and CNC radicals
journal, July 2017

  • Garcia, Gustavo A.; Krüger, Julia; Gans, Bérenger
  • The Journal of Chemical Physics, Vol. 147, Issue 1
  • DOI: 10.1063/1.4978336

Germanium(II) pseudohalides: Ge(CN)2, Ge(NCO)2 and Ge(NCS)2; syntheses and reactivities
journal, December 1986

Equilibrium geometry of isocyanomethylene (HCNC) and comparison to the troublesome isomer cyanomethylene (HCCN)
journal, July 1994

  • Kellogg, Charles B.; Galbraith, John Morrison; Fowler, Joseph E.
  • The Journal of Chemical Physics, Vol. 101, Issue 1
  • DOI: 10.1063/1.468152

Heat of formation determination of the ground and excited state of cyanomethylene (HCCN) radical
journal, December 1994

Persistent Triplet Carbenes
journal, August 2009

  • Hirai, Katsuyuki; Itoh, Tetsuji; Tomioka, Hideo
  • Chemical Reviews, Vol. 109, Issue 8
  • DOI: 10.1021/cr800518t

On the Al+HCN reaction in helium nanodroplets
journal, November 2012

Basis-set convergence of correlated calculations on water
journal, June 1997

  • Helgaker, Trygve; Klopper, Wim; Koch, Henrik
  • The Journal of Chemical Physics, Vol. 106, Issue 23
  • DOI: 10.1063/1.473863

Stable Silylenes
journal, October 2000

  • Haaf, Michael; Schmedake, Thomas A.; West, Robert
  • Accounts of Chemical Research, Vol. 33, Issue 10
  • DOI: 10.1021/ar950192g

Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited
journal, June 2001

  • Dunning, Thom H.; Peterson, Kirk A.; Wilson, Angela K.
  • The Journal of Chemical Physics, Vol. 114, Issue 21
  • DOI: 10.1063/1.1367373

Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives
journal, November 2007

  • Harding, Michael E.; Metzroth, Thorsten; Gauss, Jürgen
  • Journal of Chemical Theory and Computation, Vol. 4, Issue 1
  • DOI: 10.1021/ct700152c

An efficient linear-scaling CCSD(T) method based on local natural orbitals
journal, September 2013

  • Rolik, Zoltán; Szegedy, Lóránt; Ladjánszki, István
  • The Journal of Chemical Physics, Vol. 139, Issue 9
  • DOI: 10.1063/1.4819401

Astronomical Detection of Rhomboidal S[CLC]i[/CLC]C[TINF]3[/TINF]
journal, May 1999

  • Apponi, A. J.; McCarthy, M. C.; Gottlieb, C. A.
  • The Astrophysical Journal, Vol. 516, Issue 2
  • DOI: 10.1086/311998

Toward subchemical accuracy in computational thermochemistry: Focal point analysis of the heat of formation of NCO and [H,N,C,O] isomers
journal, June 2004

  • Schuurman, Michael S.; Muir, Steven R.; Allen, Wesley D.
  • The Journal of Chemical Physics, Vol. 120, Issue 24
  • DOI: 10.1063/1.1707013

Evidence for nonrigid HCCN
journal, November 1995

  • McCarthy, M. C.; Gottlieb, C. A.; Cooksy, A. L.
  • The Journal of Chemical Physics, Vol. 103, Issue 18
  • DOI: 10.1063/1.470193

Halogen switching of azacarbenes C2NH ground states at ab initio and DFT levels
journal, January 2008

  • Kassaee, M. Z.; Ghambarian, M.; Musavi, S. M.
  • Heteroatom Chemistry, Vol. 19, Issue 4
  • DOI: 10.1002/hc.20442
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