Sunghwan Kim - The molecular structure and conformation of bicyclo[3.3.1]nonan-9-one: Ab initio and DFT calculations

Document created by Sunghwan Kim on Jul 8, 2015Last modified by Sunghwan Kim on Jul 10, 2015
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  Publication Details (including relevant citation   information):

  J. Choo, S. Kim,   H. Joo, and Y. Kwon;

  Theochem, 2002, 619, 113.



  Ab initio and density functional theory methods have been applied   to investigate the molecular structures and 13C chemical shifts   for bicyclo[3.3.1]nonan-9-one (BNO), and energy differences and   barrier potentials between its conformers. The calculated free   energy difference (ΔG1) between twin-chair (CC) and boat-chair   (BC) conformations is about 1 kcal/mol, while the inversion   barrier (ΔG1 ‡) between them is about 6 kcal/mol. Because of this   small energy difference, BNO might have orientationally   disordered crystal structure with the CC and BC conformers.


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