Computational and Theoretical Chemistry Group, Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, República 498, Santiago, Chile.
Laboratorio de Química Teórica, Facultad de Química y Biología, Universidad de Santiago de Chile (USACH), Av. Libertador Bernardo O'Higgins 3363, Estación Central, Región Metropolitana, Chile.
Chem Commun (Camb). 2019 Oct 17;55(84):12721-12722. doi: 10.1039/c9cc06470b.
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.
我们在标题文章中提出的稳定平面四配位碳（ptC）在环状芳烃中的方法的有效性是毋庸置疑的，因为我们对新 ptC 分子的单重态和三重态势能表面进行的详尽搜索确定了可行的物种是可重复的。此外，评论中报道的 Si2C5H2 系统的 T1 诊断值似乎是 T1 幅度。我们使用不同的软件（高斯和 ORCA）重新计算了 T1 诊断值，得到的值与我们通讯中报道的值相似。此外，多组态（完全活性空间 SCF）计算完全证实了所质疑的 Si2C5H2 ptC 结构的单组态性质。我们承认，在三重态电子态下，C7H2 体系的线性异构体与我们文章中报道的异构体在单重态电子态下是竞争的，正如标题评论中所提到的。然而，这只是一个较小的修正，不会影响我们通讯的主要目标和主要结论。
