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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]
+ Show Author Affiliations
  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
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP 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. https://doi.org/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. https://doi.org/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},
number = 48,
volume = 21,
place = {United Kingdom},
year = {2019},
month = {12}
}
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https://doi.org/10.1039/C9CP05777C
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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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