Vibrational Circular Dichroism (VCD) Reveals Subtle Conformational Aspects and Intermolecular Interactions in the Carnitine Family |
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| Authors: | Giuseppe Mazzeo Sergio Abbate Giovanna Longhi Ettore Castiglioni Claudio Villani |
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| Institution: | 1. Dipartimento di Medicina Molecolare e Traslazionale, Università di Brescia, Brescia, Italy;2. CNISM Consorzio Nazionale Interuniversitario per le Scienze Fisiche della Materia, Roma, Italy;3. JASCO Europe, Cremella, LC, Italy;4. Dipartimento di Chimica e Tecnologie del Farmaco, Università di Roma La Sapienza, Roma, Italy |
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| Abstract: | Vibrational circular dichroism spectra (VCD) in the mid‐IR region and electronic circular dichroism (ECD) spectra for three carnitine derivatives in the form of hydrochloride salts were recorded in deuterated methanol solutions. Density Functional Theory calculations help one to understand the significance of the observed VCD bands. VCD and ECD spectra are informative about the absolute configuration of the molecule, but VCD data reveal also some conformational aspects in the N,N,N‐trimethyl moiety and inform us about intermolecular interactions gained from the carbonyl stretching region for the acyl substituted carnitines. Chirality 27:907–913, 2015. © 2015 Wiley Periodicals, Inc. |
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| Keywords: | Vibrational Circular Dichroism (VCD) Carnitine Density Functional Theory (DFT) |
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