Name: Yttrium-catalyzed benzylic C-H alkylations of alkylpyridines with olefins
License: CC0-1.0

Dataset

Yttrium-catalyzed_benzylic_C-H_alkylations_of_alkylpyridines_with_olefins

Name	Yttrium-catalyzed_benzylic_C-H_alkylations_of_alkylpyridines_with_olefins
Extended ID	Yttrium-catalyzed_benzylic_C-H_alkylations_of_alkylpyridines_with_olefins_ZhouLuoKangHouLuo__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.
Elements	C (39.27%) H (56.81%) N (2.46%) Y (1.46%)
Number of Data Objects	68
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)
Data Objects	DO_1136260524272313504 DO_491526780237222780 DO_1764786185541844032 DO_1520699740437715835 DO_928020131505259040 DO_226192024542210725 DO_1192506554825219436 DO_140358078706193511 DO_1667381490432345252 DO_1156618348667360407 DO_2227310574101340135 DO_884293117186896371 DO_461819813508289148 DO_349293801685556010 DO_1762381843515560812 DO_1382498619185481262 DO_1025105189717753148 DO_1989644053871893470 DO_1046113120603595682 DO_1921860460012197780 DO_987158610990076603 DO_2143075672149664111 DO_345013124056564933 DO_1872640621157500406 DO_43528638226198338 DO_590576799977038524 DO_1179718128198442798 DO_1309830906079519294 DO_413508815518468644 DO_316496335034417420 DO_2164659929946651697 DO_2208131954680788717 DO_743644108833825765 DO_118486784985570778 DO_1217993048024952911 DO_1729860277599767077 DO_283705561887180388 DO_2273331320967479870 DO_1765299699951645296 DO_467717973097464005 DO_2002770274963958978 DO_1202583888928678101 DO_2164445770146083373 DO_2113357364006187269 DO_232021038050391132 DO_1246189089499100302 DO_1515013978837391485 DO_1368908635867407299 DO_1653929700467014036 DO_2163209305419475777 DO_1572480079403954121 DO_1946539195315226392 DO_2230276672109429625 DO_1211446140944587181 DO_622001258843525786 DO_272676632225505110 DO_1908766602674876373 DO_915038302693430715 DO_842817845875708727 DO_1948911725801003757 DO_581964368403673693 DO_1032841029790803483 DO_736838839127200037 DO_176080670911984070 DO_44299133611525956 DO_1276870176003130095 DO_935122989677739372 DO_2052904421865995944
ColabFit ID	DS_xrfpxtaioi75_0
Files	colabfitspec.json

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