B. Beagley, R. Pritchard
Aug 1, 1985
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0
Influential Citations
7
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract The molecular structure of the perfluoro-(1,4-dimethyl-2,8-diazacyclohepta-1,3-diene) molecule has been studied using gas-phase electron diffraction data collected on the Balzers KDG2 instrument at UMIST. The data are compatible with a C2 conformer with a torsion angle around the single NN bond of 52.4° (gauche-diene geometry). The NNC(C2) fragments are planar; each of these olefin planes also contains a CF bond of a −CF3 group, with torsion angle NCCF = 0°. The ring conformation closely resembles that of the cyclohepta-1,3-diene ring in 1-hydroxy-2,3-dicarbomethyoxycyclohepta-1,3-diene, rather than that of the parent hydrocarbon. The principal structural parameters are NN = 1.349(19) A, NC = 1.257(11) A, CC(mean) = 1.536(3) A, CF(mean) = 1.340(2) A, ∠NNC = 121.9(7)°, ∠NCC(F2) = 124.0(6)°, ∠NCC(F3) = 117.8(7)°, ∠CCF(CF3) = 111.1(3)°, ∠FCF(CF2) = 107.8(6)°.