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End of preview. Expand in Data Studio
Cite this dataset
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
Cite this dataset
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/10.60732/445f826bThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
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Dataset Name
Yttrium-catalyzed benzylic C-H alkylations of alkylpyridines with olefins
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.
Dataset authors
Guangli Zhou, Gen Luo, Xiaohui Kang, Zhaomin Hou, Yi Luo
Publication
https://doi.org/10.1021/acs.organomet.8b00397
Original data link
https://doi.org/10.1021/acs.organomet.8b00397.s002
License
CC-BY-4.0
Number of unique molecular configurations
58
Number of atoms
3514
Elements included
C, H, N, Y
Properties included
energy
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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