Towards routine organic structure determination using Raman microscopy.
Chem Sci
; 15(2): 701-709, 2024 Jan 03.
Article
em En
| MEDLINE
| ID: mdl-38179529
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.
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Base de dados:
MEDLINE
Tipo de estudo:
Prognostic_studies
Idioma:
En
Revista:
Chem Sci
Ano de publicação:
2024
Tipo de documento:
Article