Characterization Data for Zeolite-Supported Lanthanum Borohydride Catalyst

64.6 MB of experimental and computational data supports a study on a catalyst for benzene C–H borylation. The dataset includes powder X-ray diffraction, solution-phase NMR, solid-state NMR, and infrared spectroscopy results, alongside DFT calculations and molecular dynamics simulations. It was authored by Aaron Sadow and uploaded to figshare in April 2026.

Use Cases

• Validate DFT-calculated molecular dynamics simulations against experimental solid-state NMR spectra.
• Correlate powder X-ray diffraction patterns with infrared spectroscopy data to confirm catalyst structure.
• Analyze theoretical data from DFT calculations to interpret experimental observations of Brønsted acid site grafting.

Strengths

• Dataset size of 64.6 MB indicates detailed raw data files for multiple characterization techniques.
• Includes complementary experimental (XRD, NMR, IR) and theoretical (DFT, MD) data for cross-validation.

Limitations

• Small dataset scale (64.6 MB) limits extensive machine learning applications.
• No explicit column or sample data provided, complicating initial data structure assessment.

Provenance

Source

Aaron Sadow, associated with a specific research manuscript.

Collection Method

Experimental characterization and theoretical calculations generated for the titled study.

Freshness

Last updated April 2026.