Issue 2, 2024

Towards routine organic structure determination using Raman microscopy

Abstract

Raman microscopy can reveal a compound-specific vibrational “fingerprint” from micrograms of material with no sample preparation. We expect this increasingly available instrumentation to routinely assist synthetic chemists in structure determination; however, interpreting the information-dense spectra can be challenging for unreported compounds. Appropriate theoretical calculations using the highly efficient r2SCAN-3c method can accurately predict peak positions but are less precise in matching peak heights. To limit incorrect biases while comparing experimental and theoretical spectra, we introduce a user-friendly software that gives a match score to assist with structure determination. The capabilities and limitations of this approach are demonstrated for several proof-of-concept examples including the characterization of intermediates in the total synthesis of deoxyaspidodispermine.

Graphical abstract: Towards routine organic structure determination using Raman microscopy

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Article information

Article type
Edge Article
Submitted
08 Jun 2023
Accepted
08 Nov 2023
First published
14 Nov 2023
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY-NC license

Chem. Sci., 2024,15, 701-709

Towards routine organic structure determination using Raman microscopy

J. Malenfant, L. Kuster, Y. Gagné, K. Signo, M. Denis, S. Canesi and M. Frenette, Chem. Sci., 2024, 15, 701 DOI: 10.1039/D3SC02954A

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