Molecular structure of cotinine studied by gas electron diffraction combined with theoretical calculations

• Published in: Journal of molecular structure Vol. 841; no. 1; pp. 13 - 21
• Main Authors: Takeshima, Tsuguhide, Takeuchi, Hiroshi, Egawa, Toru, Konaka, Shigehiro
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 30.09.2007
• Subjects: Cotinine; Gas electron diffraction; Molecular structure; Nicotinic activity; Theoretical calculations; Nicotinic activity; Gas electron diffraction; Molecular structure; Cotinine; Theoretical calculations

The molecular structure of cotinine (( S)-1-methyl-5-(3-pyridinyl)-2-pyrrolidinone), the major metabolite of nicotine, has been determined at about 182 °C by gas electron diffraction combined with MP2 and DFT calculations. The diffraction data are consistent with the existence of the (ax, sc), (ax,...