Q. Shen, M. Trætteberg
Sep 1, 2003
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Journal
Journal of Molecular Structure
Abstract
Abstract The molecular structure of 4,4,8,8,12,12-hexamethyltrispiro[2,1,2,1,2,1]dodecane has been studied via ab initio molecular orbital calculations at the (HF/6-311G(d)and MP2/6-31G(d)) levels and gas phase electron diffraction. Both the calculations and electron diffraction data confirmed the presence of the twist-boat conformation. The principal geometrical parameters ( r g , ∠ α , Cp=cyclopropyl, and Me=methyl group) obtained from least squares analysis with constrains guided by calculations are as follows: r (C–H) av =1.102(5) A, r (C 1 –C 2 )=1.567(3) A, r (C 2 –C 13 )=1.519(4) A, ∠C 3 C 4 C 5 =117(2)°, ∠C Me C 1 C 2 =112.0(8)°, ∠HC Me C 1 =109(3)°, ∠HC Cp C 2 =123(3)°, τ 6123=31.3(14)°, τ 1234=61.3(22)° and τ 2345=27.9(1)°.