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Martinez Lopez, Juan Pablo, 2026, "An anthracene-thiolate-ligated ruthenium complex: computational insights into Z-stereoselective cross metathesis", https://doi.org/10.58132/TXHYRJ, Dane Badawcze UW, V1
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The dataset comprises 82 output files generated with Jaguar (Schrödinger, Inc.), a quantum chemistry software package. Each file corresponds to a DFT geometry optimization and frequency calculation (opt/freq) performed at the B3LYP/6-31G** level of theory, using the LACVP** basis set (Los Alamos effective core potential) for ruthenium.
File names match the compound labels used in the Related Publication (indicated below). The data were used to analyze the mechanism and stereoselectivity of ruthenium-catalyzed Z-selective olefin cross-metathesis.
These files support the reported DFT analysis of catalyst design, particularly the suppression of the E-olefin pathway through steric and conformational effects.
catalysts, olefin metathesis, stereoselectivity, ruthenium
Juan Pablo Martínez and Bartosz Trzaskowski. An Anthracene-Thiolate-Ligated Ruthenium Complex: Computational Insights into Z-Stereoselective Cross Metathesis. The Journal of Physical Chemistry A 2023, 127 (45), 9465-9472. https://doi.org/10.1021/acs.jpca.3c05021 https://doi.org/10.1021/acs.jpca.3c05021 doi: 10.1021/acs.jpca.3c05021
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