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.
Address (URL): http://dx.doi.org/10.1016/S0166-1280(02)00565-1