Vibrational Circular Dichroism and Theoretical Study of the Conformational Equilibrium in (−)-S-Nicotine

We report an extensive study of the molecular and electronic structure of (−)‐S‐nicotine, to deduce the phenomenon that controls its conformational equilibrium and to solve its solution‐state conformer population. Density functional theory, ab initio, and molecular mechanics calculations were used t...

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Veröffentlicht in:	Chemphyschem 2015-02, Vol.16 (2), p.342-352
Hauptverfasser:	Ortega, Pilar Gema Rodríguez, Montejo, Manuel, González, Juan Jesus López
Format:	Artikel
Sprache:	eng
Schlagworte:	Carbon Tetrachloride - chemistry Circular Dichroism conformation analysis density functional calculations Dimethyl Sulfoxide - chemistry Equilibrium IR spectroscopy Models, Theoretical Molecular Conformation Nicotine Nicotine - chemistry Spectroscopy, Fourier Transform Infrared Spectrum analysis Stereoisomerism tobacco alkaloids
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