M. Trætteberg, P. Bakken, R. Seip
Jul 1, 1987
Citations
0
Influential Citations
3
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract The molecular structure and conformation of 4,4,8,8,12,12-hexamethyltrispiro [2,1,2,1,2,1] dodecane has been studied by gas electron diffraction, and by force field as well as by molecular mechanics (MM2) calculations. The experimental data are in agreement with a molecular model in twist-boat conformation. The MM2 calculations support these results. The most noticeable geometrical parameters are the following: very long CC bonds in the methyl substituents ( r a = 1.590(8) A), small H 3 CCCH 3 valence angles (98.2 (1.8)°) and alternating CCC valence angles of ca. 109° and 119° in the cyclohexane ring.