Reply to the 'Comment on "exploiting electronic strategies to stabilize a planar tetracoordinate carbon in cyclic aromatic hydrocarbons"' by V. S. Thimmakondu, Chem. Commun., 2019, DOI: 10.1039/c9cc04639a

Osvaldo Yañez, Alejandro Vásquez-Espinal, Ricardo Pino-Rios, Franklin Ferraro, Sudip Pan, Edison Osorio, Gabriel Merino, William Tiznado

Resultado de la investigación: Article

1 Cita (Scopus)

Resumen

The effectiveness of our proposed approach to stabilize a planar tetracoordinate carbon (ptC) in cyclic aromatic hydrocarbons, introduced in the title article, is unquestionable as our exhaustive searches on the singlet and triplet potential energy surfaces of the new ptC molecules identified as viable species are reproducible. Besides, the T1 diagnostic value for the Si2C5H2 system reported in the comment seems to be the T1 amplitudes. We recomputed the T1 diagnostic value using different software (Gaussian and ORCA), which gave similar values to that reported in our communication. Additionally, a multiconfigurational (complete active space SCF) calculation fully confirms the mono-configurational character of the questioned Si2C5H2 ptC structure. We accept that the linear isomer for the C7H2 system, in the triplet electronic state, is competitive with the isomer reported in our article, in the singlet electronic state, as mentioned in the title comment. However, this is a minor correction that does not affect the primary goal and main conclusions of our communication.

Idioma originalEnglish
Páginas (desde-hasta)12721-12722
Número de páginas2
PublicaciónChemical Communications
Volumen55
N.º84
DOI
EstadoPublished - 1 ene 2019

Huella dactilar

Aromatic Hydrocarbons
Aromatic hydrocarbons
Carbon
Electronic states
Isomers
Potential energy surfaces
Communication
Molecules

ASJC Scopus subject areas

  • Catalysis
  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Chemistry(all)
  • Surfaces, Coatings and Films
  • Metals and Alloys
  • Materials Chemistry

Citar esto

Yañez, Osvaldo ; Vásquez-Espinal, Alejandro ; Pino-Rios, Ricardo ; Ferraro, Franklin ; Pan, Sudip ; Osorio, Edison ; Merino, Gabriel ; Tiznado, William. / Reply to the 'Comment on "exploiting electronic strategies to stabilize a planar tetracoordinate carbon in cyclic aromatic hydrocarbons"' by V. S. Thimmakondu, Chem. Commun., 2019, DOI: 10.1039/c9cc04639a. En: Chemical Communications. 2019 ; Vol. 55, N.º 84. pp. 12721-12722.
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abstract = "The effectiveness of our proposed approach to stabilize a planar tetracoordinate carbon (ptC) in cyclic aromatic hydrocarbons, introduced in the title article, is unquestionable as our exhaustive searches on the singlet and triplet potential energy surfaces of the new ptC molecules identified as viable species are reproducible. Besides, the T1 diagnostic value for the Si2C5H2 system reported in the comment seems to be the T1 amplitudes. We recomputed the T1 diagnostic value using different software (Gaussian and ORCA), which gave similar values to that reported in our communication. Additionally, a multiconfigurational (complete active space SCF) calculation fully confirms the mono-configurational character of the questioned Si2C5H2 ptC structure. We accept that the linear isomer for the C7H2 system, in the triplet electronic state, is competitive with the isomer reported in our article, in the singlet electronic state, as mentioned in the title comment. However, this is a minor correction that does not affect the primary goal and main conclusions of our communication.",
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Reply to the 'Comment on "exploiting electronic strategies to stabilize a planar tetracoordinate carbon in cyclic aromatic hydrocarbons"' by V. S. Thimmakondu, Chem. Commun., 2019, DOI: 10.1039/c9cc04639a. / Yañez, Osvaldo; Vásquez-Espinal, Alejandro; Pino-Rios, Ricardo; Ferraro, Franklin; Pan, Sudip; Osorio, Edison; Merino, Gabriel; Tiznado, William.

En: Chemical Communications, Vol. 55, N.º 84, 01.01.2019, p. 12721-12722.

Resultado de la investigación: Article

TY - JOUR

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T2 - Chem. Commun., 2019, DOI: 10.1039/c9cc04639a

AU - Yañez, Osvaldo

AU - Vásquez-Espinal, Alejandro

AU - Pino-Rios, Ricardo

AU - Ferraro, Franklin

AU - Pan, Sudip

AU - Osorio, Edison

AU - Merino, Gabriel

AU - Tiznado, William

PY - 2019/1/1

Y1 - 2019/1/1

N2 - The effectiveness of our proposed approach to stabilize a planar tetracoordinate carbon (ptC) in cyclic aromatic hydrocarbons, introduced in the title article, is unquestionable as our exhaustive searches on the singlet and triplet potential energy surfaces of the new ptC molecules identified as viable species are reproducible. Besides, the T1 diagnostic value for the Si2C5H2 system reported in the comment seems to be the T1 amplitudes. We recomputed the T1 diagnostic value using different software (Gaussian and ORCA), which gave similar values to that reported in our communication. Additionally, a multiconfigurational (complete active space SCF) calculation fully confirms the mono-configurational character of the questioned Si2C5H2 ptC structure. We accept that the linear isomer for the C7H2 system, in the triplet electronic state, is competitive with the isomer reported in our article, in the singlet electronic state, as mentioned in the title comment. However, this is a minor correction that does not affect the primary goal and main conclusions of our communication.

AB - The effectiveness of our proposed approach to stabilize a planar tetracoordinate carbon (ptC) in cyclic aromatic hydrocarbons, introduced in the title article, is unquestionable as our exhaustive searches on the singlet and triplet potential energy surfaces of the new ptC molecules identified as viable species are reproducible. Besides, the T1 diagnostic value for the Si2C5H2 system reported in the comment seems to be the T1 amplitudes. We recomputed the T1 diagnostic value using different software (Gaussian and ORCA), which gave similar values to that reported in our communication. Additionally, a multiconfigurational (complete active space SCF) calculation fully confirms the mono-configurational character of the questioned Si2C5H2 ptC structure. We accept that the linear isomer for the C7H2 system, in the triplet electronic state, is competitive with the isomer reported in our article, in the singlet electronic state, as mentioned in the title comment. However, this is a minor correction that does not affect the primary goal and main conclusions of our communication.

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