TY - JOUR
T1 - Reply to the 'Comment on "exploiting electronic strategies to stabilize a planar tetracoordinate carbon in cyclic aromatic hydrocarbons"' by V. S. Thimmakondu,
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
N1 - Publisher Copyright:
This journal is © The Royal Society of Chemistry.
PY - 2019
Y1 - 2019
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.
UR - http://www.scopus.com/inward/record.url?scp=85073486639&partnerID=8YFLogxK
U2 - 10.1039/c9cc06470b
DO - 10.1039/c9cc06470b
M3 - Article
C2 - 31589237
AN - SCOPUS:85073486639
SN - 1359-7345
VL - 55
SP - 12721
EP - 12722
JO - Chemical Communications
JF - Chemical Communications
IS - 84
ER -