シクロデカペンタエン（[10]アヌレン）
ΔE / kJ mol−1（カッコは虚振動モードを有するもの）
| B3LYP /6-31G* |
M05-2X /6-31G* |
M06-2X /6-31G* |
MP2 /6-31G* |
||
| all-Z, planar | D10h | (37.86) | (93.92) | (98.76) | (78.32) |
| all-Z, boat-like | C2 | 10.66 | 23.95 | 23.91 | 28.54 |
| mono-E, twist | C2 | 0 | 0 | 0 | 0 |
| mono-E, heart | Cs | −34.00 | −0.55 | 2.64 | −19.07 |
| di-E, naphthalene-like (anti) |
C2 | −10.79 | 0.90 | 1.99 | −8.51 |
| di-E, azulene-like |
C2 | −10.08 | (14.41) | (20.44) | −7.51 |
| di-E, naphthalene-like (syn) |
C2v | 19.91 | —* | —* | 27.70 |
* Dihydronaphthaleneに収束
Reference
- R. A. King, T. D. Crawford, J. F. Stanton, and H. F. Schaefer, III, "Conformations of [10]Annulene: More Bad News for Density Functional Theory and Second-Order Perturbation Theory," J. Am. Chem. Soc. 1999, 121, 10788-10793.
- D. R. Price and J. F. Stanton, "Computational Study of [10]Annulene NMR Spectra," Org. Lett. 2002, 4, 2809-2811.
- C. Castro, W. L. Karney, C. M. McShane, and R. P. Pemberton, "[10]Annulene: Bond Shifting and Conformational Mechanisms for Automerization," J. Org. Chem. 2006, 71, 3001-3006.