Table · dataset · 2026
A Novel Integrated Microwave/UV/In Situ Fourier Transform Infrared Platform: Application to 1,5-Benzodiazepines Synthesis
Listed in ZivaHub and Deakin Research Online — shown once because both records carry DOI 10.1021/acsomega.6c07314.s001
The real-time monitoring and optimization of synthesis remain significantly limited by conventional “black-box” trial-and-error strategies.
Description
This study introduces an unprecedented instrumental triad: the novel integration of quantitative real-time, in situ attenuated total reflectance Fourier-transform infrared (ATR-FTIR) spectroscopy with simultaneous microwave (MW), and ultraviolet dual-activation. We deployed this multimodal platform to engineer an evidence-based, highly optimized synthesis of 1,5-benzodiazepines.
Rather than relying on discrete offline sampling, continuous spectral tracking enabled rapid identification of ideal catalytic conditions, highlighting the green Lewis acid Sc(OTf)<sub>3</sub> (3 mol %) and molecular iodine (5 mol %) across diverse solvent environments. Crucially, the synergistic MW + UV dual-activation fundamentally outperformed single-mode thermal heating. In the model condensation of aromatic diamine and acetone, this physical synergy accelerated reaction completion to just 4.5 and 8.5 min, achieving isolated yields of 97 and 93% for Sc(OTf)<sub>3</sub> and I<sub>2</sub>, respectively.
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Furthermore, the incorporation of time-resolved ATR-FTIR coupled with standard addition protocols enabled precise quantitative tracking of functional group transformations and provided direct empirical evidence of catalyst–substrate coordination, as demonstrated by the dynamic spectral shift of the triflate ν<sub>s</sub>SO<sub>3</sub> band. By mapping kinetic bottlenecks, solvent effects, and physical catalyst limitations, this novel multimodal approach offers a powerful, sustainable, and highly tunable paradigm for the rapid preparation of pharmacologically relevant nitrogen heterocycles.
Moreover, this apparatus approach is characterized by high design flexibility, enabling its further modification and adaptation to diverse areas of scientific research.
Links
Where it is published
- DOI doi.org/10.1021/acsomega.6c07314.s001 ↗
DOI / persistent id · from zivahub uct ac za
Catalogue records · 1
- OAI-PMH record api.figshare.com/v2/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Af… ↗
metadata API · from zivahub uct ac za
Topics
- From keywords
- Astronomy & Astrophysics · Astronomy & Astrophysics · Chemistry · Chemistry · Earth & Environmental Science · Earth & Environmental Science · Life Sciences · Life Sciences · Medicine & Health · Medicine & Health
- Inferred from text
- Medicinal and biomolecular chemistry 74%
Provenance · 2 source records, 16 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| ZivaHub | oai:figshare.com:article/34030500 | 13 d ago | JSON v1 |
| Deakin Research Online | oai:figshare.com:article/34030500 | 13 d ago | JSON v1 |
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|---|---|---|---|
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| title | source · zivahub uct ac za | connector:zivahub_uct_ac_za@1.0.0 | /metadata/dc/title |