AI Article Synopsis
- A computational study was conducted to analyze the optical rotation and electronic circular dichroism spectra of two chiral 1,4-dihydropyridazines, comparing results with prior experimental data.
- The findings challenge a previous assignment of the molecules' absolute configuration, which was based on assumptions regarding the catalyst mechanism used in their synthesis.
- The results indicate that the true absolute configuration is opposite to the initial assignment, leading to the proposal of a new reaction mechanism.
Article Abstract
A computational investigation of the specific optical rotation and of the electronic circular dichroism spectra of two chiral 1,4-dihydropyridazines was performed and compared with existing experimental data to verify a previous assignment of their absolute configuration based on a well-accepted mechanism of catalysis of the organocatalyst used in their synthesis. Both the optical rotation and circular dichroism calculations indicate that the absolute configuration is opposite to the one assigned on the basis of the mechanism originally assumed. An alternative reaction mechanism is therefore suggested.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/jo401343y | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!