Synthesis, isolation and characterisation of fluorinated‐benzimidazoisoquinoline regioisomers

Autor:	Gregory K. Pierens, Ting Xiang Lim, Paul V. Bernhardt, David C. Reutens, Muneer Ahamed
Rok vydání:	2021
Předmět:	Proton Computational chemistry Chemistry Structural isomer General Materials Science Density functional theory General Chemistry Nuclear magnetic resonance spectroscopy Mass spectrometry Single crystal Heteronuclear single quantum coherence spectroscopy
Zdroj:	Magnetic Resonance in Chemistry. 59:1154-1159
ISSN:	1097-458X 0749-1581
DOI:	10.1002/mrc.5193
Popis:	A pair of novel fluorinated-benzimidazoisoquinoline regioisomers was synthesised and isolated. Initial structural characterisation and identification employed 1D proton, 1D carbon, correlated spectroscopy (COSY), heteronuclear single quantum coherence (HSQC), and heteronuclear multiple bond correlation (HMBC) nuclear magnetic resonance spectroscopy and mass spectrometry. However, the fluorinated regioisomers could not be differentiated using nuclear magnetic resonance (NMR) alone. Density functional theory calculations and single-crystal X-ray diffraction experiments were used to completely characterise and identify the compounds.
Databáze:	OpenAIRE
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