title: Vibrational Circular Dichroism (VCD) Reveals Subtle Conformational Aspects and Intermolecular Interactions in the Carnitine Family.
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.
authors.affiliation: Dipartimento di Medicina Molecolare e Traslazionale, Università di Brescia, Brescia, Italy.
authors.forename: Giuseppe
authors.initials: G
authors.lastname: Mazzeo
authors.affiliation: Dipartimento di Medicina Molecolare e Traslazionale, Università di Brescia, Brescia, Italy.|CNISM Consorzio Nazionale Interuniversitario per le Scienze Fisiche della Materia, Roma, Italy.
authors.forename: Sergio
authors.initials: S
authors.lastname: Abbate
authors.affiliation: Dipartimento di Medicina Molecolare e Traslazionale, Università di Brescia, Brescia, Italy.|CNISM Consorzio Nazionale Interuniversitario per le Scienze Fisiche della Materia, Roma, Italy.
authors.forename: Giovanna
authors.initials: G
authors.lastname: Longhi
authors.affiliation: Dipartimento di Medicina Molecolare e Traslazionale, Università di Brescia, Brescia, Italy.|JASCO Europe, Cremella, LC, Italy.
authors.forename: Ettore
authors.initials: E
authors.lastname: Castiglioni
authors.affiliation: Dipartimento di Chimica e Tecnologie del Farmaco, Università di Roma La Sapienza, Roma, Italy.
authors.forename: Claudio
authors.identifier: http://orcid.org/0000-0002-3253-3608
authors.initials: C
authors.lastname: Villani
mesh_terms: D002331:Carnitine / Q000737:chemistry*; D002942:Circular Dichroism / Q000379:methods*; D008968:Molecular Conformation; D013055:Spectrophotometry, Infrared; D013056:Spectrophotometry, Ultraviolet
chemical_list: D002331:Carnitine
keywords: Carnitine; Density Functional Theory (DFT); Vibrational Circular Dichroism (VCD)