Please use this identifier to cite or link to this item:
|Title:||Rotational isomerism and crystal structure of 1,1'-dicyano- 1,1'-bicyclooctyl|
Molecular mechanics calculations
X-ray crystal structure
|Citation:||Yong, K.S., Lam, Y.L., Koh, L.L., Huang, H.H., Lee, S.Y. (1998-02-03). Rotational isomerism and crystal structure of 1,1'-dicyano- 1,1'-bicyclooctyl. Journal of Molecular Structure 442 (1-3) : 145-152. ScholarBank@NUS Repository. https://doi.org/10.1016/S0022-2860(97)00305-0|
|Abstract:||The dipole moment of 1,1'-dicyano-1,1'-bicyclooctyl (1) has been measured in carbon tetrachloride and benzene over a range of temperatures. Analysis of the relative permittivity data shows that at 25°C in carbon tetrachloride, the compound exists in 26% gauche and 74% trans. The experimentally derived values of the energy difference between the gauche and trans rotamers, the dihedral angle of the gauche rotamer and the gauche/trans population quotient are compared with values predicted by molecular mechanics calculations. The crystal structure of (1) has also been determined by single-crystal X-ray diffraction methods. The molecule crystallizes in the triclinic space group P1, a = 6.849(2) Å, b = 7.065(3) Å, c = 9.588(3) Å, α = 90.82(3)°, β = 105.42(2)°, γ = 118.26(2)°, V = 388.5(2) Å3, Z = 1. The molecule adopts the trans conformation in the crystalline state.|
|Source Title:||Journal of Molecular Structure|
|Appears in Collections:||Staff Publications|
Show full item record
Files in This Item:
There are no files associated with this item.
checked on Sep 13, 2018
WEB OF SCIENCETM
checked on Sep 5, 2018
checked on Aug 3, 2018
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.