Dataset
Yttrium-catalyzed_benzylic_C-H_alkylations_of_alkylpyridines_with_olefins
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| Name | Yttrium-catalyzed_benzylic_C-H_alkylations_of_alkylpyridines_with_olefins |
|---|---|
| Extended ID | Yttrium-catalyzed_benzylic_C-H_alkylations_of_alkylpyridines_with_olefins__Zhou-Luo-Kang-Hou-Luo__DS_xrfpxtaioi75_0 |
| Description | This data was assembled to investigate rare-earth-catalyzed benzylic C(sp3)-H addition of pyridines to olefins. All calculations were performed with the Gaussian 09 software package. The B3PW91 functional was used for geometric optimization without any symmetric constraints. Each optimized structure was subsequently analyzed by harmonic vibrational frequencies at the same level of theory for characterization of a minimum (NImag = 0) or a transition state (NImag = 1) to obtain the thermodynamic data. The 6-31G(d) basis set was used for C, H, and N atoms, and Stuttgart/Dresden relativistic effective core potentials (RECPs) as well as the associated valence basis sets were used for the Y atom. To obtain more accurate energies, single-point energy calculations were performed with a larger basis set. In such single-point calculations, the M06-L functional, which often shows good performance in the treatment of transition-metal systems, was used together with the CPCM solvation model for consideration of the toluene solvation effect. The same basis set together with associated pseudopotentials as in geometry optimization was used for the Y atom, and the 6-311+G(d,p) basis set was used for the remaining atoms. |
| Authors |
Guangli Zhou Gen Luo Xiaohui Kang Zhaomin Hou Yi Luo |
| DOI |
10.60732/445f826b
https://commons.datacite.org/doi.org/10.60732/445f826b https://doi.datacite.org/dois/10.60732%2F445f826b https://doi.org/10.60732/445f826b Cite as: Zhou, G., Luo, G., Kang, X., Hou, Z., and Luo, Y. "Yttrium-catalyzed benzylic C-H alkylations of alkylpyridines with olefins." ColabFit, 2023. https://doi.org/10.60732/445f826b. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (39.27%) H (56.81%) N (2.46%) Y (1.46%) |
| Number of Configurations | 68 |
| Number of Atoms | 4,110 |
| Links |
https://doi.org/10.1021/acs.organomet.8b00397.s002 https://doi.org/10.1021/acs.organomet.8b00397 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_xrfpxtaioi75_0 |
| Files | colabfitspec.json |
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