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The data presented in this article is related to the research article entitled “Spectroscopic characterisation of Grubbs 2nd generation catalyst and its p-cresol derivatives” (Swart et al. 2021). The 1D and 2D NMR characterisation data of the p-cresol derivative of the Grubbs 2nd generation catalyst, where one of the chloride ligands is replaced by the p-cresolate to form a Ru-O coordination compound (3) is reported. The characterization data include information obtained from 1H, 13C, Heteronuclear Single Quantum Coherence (HSQC), Heteronuclear Multiple Bond Correlation (HMBC), Homonuclear Correlation Spectroscopy (COSY), Nuclear Overhauser Effect (NOE) and Distortionless Enhancement by Polarization Transfer (DEPT) NMR spectroscopy.

The metathesis of 1-hexene and (E)-anethole in the presence of Grubbs 2nd generation catalyst was monitored by in situ 1H NMR spectroscopy at different temperatures (15 °C, 25 °C, and 45 °C) and anethole mol fractions (XAnethole ≈ 0.17, 0.29, 0.5, 0.71, 0.83). Time traces confirmed the instantaneous formation of (E)-1-(4-methoxyphenyl)-1-hexene, the cross-metathesis product. A maximum concentration of (E)-1-(4-methoxyphenyl)-1-hexene is reached fairly fast (the time depending on the reaction conditions), and this is followed by a decrease in the concentration of (E)-1-(4-methoxyphenyl)-1-hexene due to secondary metathesis. The maximum concentration of (E)-1-(4-methoxyphenyl)-1-hexene was more dependent on the XAnethole than the temperature. The highest TOF (3.46 min−1) was obtained for the reaction where XAnethole was 0.16 at 45 °C. The highest concentration of the cross-metathesis product was however achieved after 6 min with an anethole mol fraction of 0.84 at 25 °C. A preliminary kinetic study indicated that the secondary metathesis reaction followed first order kinetics. [ABSTRACT FROM AUTHOR]

The data presented in this article is related to the research article entitled "Spectroscopic characterisation of Grubbs 2 nd generation catalyst and its p -cresol derivatives" (Swart et al. 2021). The 1D and 2D NMR characterisation data of the p- cresol derivative of the Grubbs 2 nd generation catalyst, where one of the chloride ligands is replaced by the p -cresolate to form a Ru-O coordination compound ( 3 ) is reported. The characterization data include information obtained from 1 H, 13 C, Heteronuclear Single Quantum Coherence (HSQC), Heteronuclear Multiple Bond Correlation (HMBC), Homonuclear Correlation Spectroscopy (COSY), Nuclear Overhauser Effect (NOE) and Distortionless Enhancement by Polarization Transfer (DEPT) NMR spectroscopy., Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (© 2020 The Author(s).)