Synthetic 1H-Isoindolyne Reaction Data with DFT Calculations

59.7 KB of data details a novel synthetic pathway for 1H-isoindolynes, a new class of aryne compounds. The dataset, authored by Niklas Kraemer, includes insights from reaction mechanism analysis using ¹H NMR spectroscopy and density functional theory calculations. It documents a one-pot, ambient temperature, three-component cascade reaction yielding isoindolyne adducts.

Use Cases

• Analyze reaction mechanism steps like imine condensation and hexadehydro-Diels−Alder cycloisomerization described in the text data.
• Validate density functional theory calculation results against experimental ¹H NMR spectroscopy data provided.
• Study the yield outcomes of the three-component cascade reaction for different propargylic substrates.
• Examine the imine E-to-Z isomerization process as a key mechanistic step detailed in the dataset.

Strengths

• Dataset includes mechanistic insights from multiple sources: ¹H NMR spectroscopy, control reactions, and density functional theory calculations.
• Documents a novel synthetic method for a new class of compounds (1H-isoindolynes) with reported good to excellent yields.
• Contains specific chemical process details like room temperature, one-pot, and three-component cascade.

Limitations

• Very small data volume (59.7 KB), limiting statistical or machine learning applications.
• No structured tabular data (columns and rows unknown), restricting quantitative analysis.
• Content is highly specialized for organic synthesis and reaction mechanism research, with narrow applicability.

Provenance

Source

figshare, authored by Niklas Kraemer.

Collection Method

Experimental and computational data generated from synthetic chemistry research, including spectroscopy and DFT calculations.

Freshness

Last updated March 2026.