Malenfant Jason, Kuster Lucille, Gagné Yohann, Signo Kouassi, Denis Maxime, Canesi Sylvain, Frenette Mathieu
Department of Chemistry, NanoQAM, Centre Québécois des Matériaux Fonctionnels (CQMF), Université du Québec à Montréal Montreal Quebec H3C 3P8 Canada
Chem Sci. 2023 Nov 14;15(2):701-709. doi: 10.1039/d3sc02954a. eCollection 2024 Jan 3.
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 rSCAN-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.
拉曼显微镜可以在不进行样品制备的情况下，从微克级的材料中揭示化合物特有的振动“指纹”。我们期望这种越来越容易获得的仪器能够常规地协助合成化学家进行结构测定；然而，对于未报道的化合物，解释信息密集的光谱可能具有挑战性。使用高效的rSCAN-3c方法进行适当的理论计算可以准确预测峰位，但在匹配峰高方面不太精确。为了在比较实验光谱和理论光谱时限制不正确的偏差，我们引入了一种用户友好的软件，该软件给出匹配分数以协助结构测定。通过几个概念验证示例展示了这种方法的能力和局限性，包括脱氧白坚木胺全合成中中间体的表征。
